From df7c56d88160add5ce3492c1f5b9e757b34ebace Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 28 Jun 2019 05:28:54 -0400 Subject: [PATCH 01/49] use suffix compatible pair style matching when looking for ReaxFF pair style --- src/QEQ/fix_qeq_shielded.cpp | 2 +- src/USER-REAXC/fix_qeq_reax.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index a74eee7d29..6367feacc5 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -80,7 +80,7 @@ void FixQEqShielded::init() void FixQEqShielded::extract_reax() { - Pair *pair = force->pair_match("reax/c",1); + Pair *pair = force->pair_match("^reax/c",0); if (pair == NULL) error->all(FLERR,"No pair reax/c for fix qeq/shielded"); int tmp; chi = (double *) pair->extract("chi",tmp); diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index b37c8fff83..faa0632608 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -124,7 +124,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) : // register with Atom class reaxc = NULL; - reaxc = (PairReaxC *) force->pair_match("reax/c",0); + reaxc = (PairReaxC *) force->pair_match("^reax/c",0); s_hist = t_hist = NULL; grow_arrays(atom->nmax); From 5e3a705911e057e2188efca2512394e96a46cc04 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 28 Jun 2019 14:28:45 -0400 Subject: [PATCH 02/49] fix bug caused by a parameter shadowing a class variable --- src/thermo.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index f4ab7b0779..bba867d195 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -406,8 +406,9 @@ void Thermo::compute(int flag) call function to compute property ------------------------------------------------------------------------- */ -void Thermo::call_vfunc(int ifield) +void Thermo::call_vfunc(int ifield_in) { + ifield = ifield_in; (this->*vfunc[ifield])(); } From 7547e1dae621f02e14e8e77bffc6ad3c6300e59e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 1 Jul 2019 17:10:21 -0400 Subject: [PATCH 03/49] make certain that the vector storage and the size_vector variable are consistent in computes --- src/ASPHERE/compute_temp_asphere.cpp | 2 +- src/BODY/compute_temp_body.cpp | 2 +- src/CORESHELL/compute_temp_cs.cpp | 2 +- src/SPIN/compute_spin.cpp | 2 +- src/USER-BOCS/compute_pressure_bocs.cpp | 6 +++--- src/USER-DRUDE/compute_temp_drude.cpp | 2 +- src/USER-EFF/compute_temp_deform_eff.cpp | 2 +- src/USER-EFF/compute_temp_region_eff.cpp | 2 +- src/USER-FEP/compute_fep.cpp | 2 +- src/USER-MISC/compute_temp_rotate.cpp | 2 +- src/compute_com.cpp | 2 +- src/compute_group_group.cpp | 2 +- src/compute_gyration.cpp | 2 +- src/compute_heat_flux.cpp | 2 +- src/compute_msd.cpp | 2 +- src/compute_pressure.cpp | 2 +- src/compute_temp.cpp | 2 +- src/compute_temp_chunk.cpp | 2 +- src/compute_temp_com.cpp | 2 +- src/compute_temp_deform.cpp | 2 +- src/compute_temp_partial.cpp | 2 +- src/compute_temp_ramp.cpp | 2 +- src/compute_temp_region.cpp | 2 +- src/compute_temp_sphere.cpp | 2 +- src/compute_vacf.cpp | 2 +- 25 files changed, 27 insertions(+), 27 deletions(-) diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp index 011d8cae80..651c228e41 100644 --- a/src/ASPHERE/compute_temp_asphere.cpp +++ b/src/ASPHERE/compute_temp_asphere.cpp @@ -78,7 +78,7 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) : if (mode == ROTATE) extra_dof = 0; - vector = new double[6]; + vector = new double[size_vector]; } diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp index 5446fb6d64..b560bdd11d 100644 --- a/src/BODY/compute_temp_body.cpp +++ b/src/BODY/compute_temp_body.cpp @@ -71,7 +71,7 @@ ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute temp/body command"); } - vector = new double[6]; + vector = new double[size_vector]; } diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 03ebfa154d..dac0d60fce 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -101,7 +101,7 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) : // allocate memory - vector = new double[6]; + vector = new double[size_vector]; maxatom = 0; vint = NULL; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 0a881e1de6..501b708c88 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -149,6 +149,6 @@ void ComputeSpin::compute_vector() void ComputeSpin::allocate() { - memory->create(vector,6,"compute/spin:vector"); + memory->create(vector,size_vector,"compute/spin:vector"); } diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp index fc24efab4c..c43910ec6d 100644 --- a/src/USER-BOCS/compute_pressure_bocs.cpp +++ b/src/USER-BOCS/compute_pressure_bocs.cpp @@ -106,9 +106,9 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) : if (keflag && id_temp == NULL) error->all(FLERR,"Compute pressure/bocs requires temperature ID " - "to include kinetic energy"); + "to include kinetic energy"); - vector = new double[6]; + vector = new double[size_vector]; nvirial = 0; vptr = NULL; } @@ -365,7 +365,7 @@ void ComputePressureBocs::compute_vector() if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag) error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for " - "tensor components with kspace_style msm"); + "tensor components with kspace_style msm"); // invoke temperature if it hasn't been already diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp index 27b525c07d..4830e950d0 100644 --- a/src/USER-DRUDE/compute_temp_drude.cpp +++ b/src/USER-DRUDE/compute_temp_drude.cpp @@ -46,7 +46,7 @@ ComputeTempDrude::ComputeTempDrude(LAMMPS *lmp, int narg, char **arg) : extlist[2] = extlist[3] = extlist[4] = extlist[5] = 1; tempflag = 0; // because does not compute a single temperature (scalar and vector) - vector = new double[6]; + vector = new double[size_vector]; fix_drude = NULL; id_temp = NULL; temperature = NULL; diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index 23abb4f99d..621eff210f 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -54,7 +54,7 @@ ComputeTempDeformEff::ComputeTempDeformEff(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp index 659bdfca5e..8cab690367 100644 --- a/src/USER-EFF/compute_temp_region_eff.cpp +++ b/src/USER-EFF/compute_temp_region_eff.cpp @@ -58,7 +58,7 @@ ComputeTempRegionEff::ComputeTempRegionEff(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index 0e5f164f88..dc0b71e71b 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -53,7 +53,7 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) : size_vector = 3; extvector = 0; - vector = new double[3]; + vector = new double[size_vector]; fepinitflag = 0; // avoid init to run entirely when called by write_data diff --git a/src/USER-MISC/compute_temp_rotate.cpp b/src/USER-MISC/compute_temp_rotate.cpp index 66f1b8f5f7..36093bd1e1 100644 --- a/src/USER-MISC/compute_temp_rotate.cpp +++ b/src/USER-MISC/compute_temp_rotate.cpp @@ -46,7 +46,7 @@ ComputeTempRotate::ComputeTempRotate(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_com.cpp b/src/compute_com.cpp index 27606cbc6f..2496aa9446 100644 --- a/src/compute_com.cpp +++ b/src/compute_com.cpp @@ -29,7 +29,7 @@ ComputeCOM::ComputeCOM(LAMMPS *lmp, int narg, char **arg) : size_vector = 3; extvector = 0; - vector = new double[3]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp index e55f679b2e..17e8737350 100644 --- a/src/compute_group_group.cpp +++ b/src/compute_group_group.cpp @@ -105,7 +105,7 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal compute group/group command"); } - vector = new double[3]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_gyration.cpp b/src/compute_gyration.cpp index f8d19853e0..0e29c0d667 100644 --- a/src/compute_gyration.cpp +++ b/src/compute_gyration.cpp @@ -33,7 +33,7 @@ ComputeGyration::ComputeGyration(LAMMPS *lmp, int narg, char **arg) : extscalar = 0; extvector = 0; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp index e402da7842..0b37865034 100644 --- a/src/compute_heat_flux.cpp +++ b/src/compute_heat_flux.cpp @@ -70,7 +70,7 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Compute heat/flux compute ID does not compute stress/atom"); - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp index fc47b2609a..608d3e6b33 100644 --- a/src/compute_msd.cpp +++ b/src/compute_msd.cpp @@ -115,7 +115,7 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : // displacement vector - vector = new double[4]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp index dde02a5aed..978cad0cad 100644 --- a/src/compute_pressure.cpp +++ b/src/compute_pressure.cpp @@ -101,7 +101,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute pressure requires temperature ID " "to include kinetic energy"); - vector = new double[6]; + vector = new double[size_vector]; nvirial = 0; vptr = NULL; } diff --git a/src/compute_temp.cpp b/src/compute_temp.cpp index f7d3a890ec..70a7734593 100644 --- a/src/compute_temp.cpp +++ b/src/compute_temp.cpp @@ -37,7 +37,7 @@ ComputeTemp::ComputeTemp(LAMMPS *lmp, int narg, char **arg) : extvector = 1; tempflag = 1; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp index 920515e05c..396492e18d 100644 --- a/src/compute_temp_chunk.cpp +++ b/src/compute_temp_chunk.cpp @@ -125,7 +125,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) : // vector data - vector = new double[6]; + vector = new double[size_vector]; // chunk-based data diff --git a/src/compute_temp_com.cpp b/src/compute_temp_com.cpp index f2ad40ea43..c46a17497f 100644 --- a/src/compute_temp_com.cpp +++ b/src/compute_temp_com.cpp @@ -39,7 +39,7 @@ ComputeTempCOM::ComputeTempCOM(LAMMPS *lmp, int narg, char **arg) : tempflag = 1; tempbias = 1; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_deform.cpp b/src/compute_temp_deform.cpp index 39780b5cf6..280c17dd08 100644 --- a/src/compute_temp_deform.cpp +++ b/src/compute_temp_deform.cpp @@ -48,7 +48,7 @@ ComputeTempDeform::ComputeTempDeform(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_partial.cpp b/src/compute_temp_partial.cpp index 4425aebdda..ee72ba3e74 100644 --- a/src/compute_temp_partial.cpp +++ b/src/compute_temp_partial.cpp @@ -49,7 +49,7 @@ ComputeTempPartial::ComputeTempPartial(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_ramp.cpp b/src/compute_temp_ramp.cpp index ba572645f3..36e7f51ce4 100644 --- a/src/compute_temp_ramp.cpp +++ b/src/compute_temp_ramp.cpp @@ -101,7 +101,7 @@ ComputeTempRamp::ComputeTempRamp(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp index 4aa4dac0a1..0c54aeb63c 100644 --- a/src/compute_temp_region.cpp +++ b/src/compute_temp_region.cpp @@ -49,7 +49,7 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) : maxbias = 0; vbiasall = NULL; - vector = new double[6]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 651da6dee5..23e74634b5 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -72,7 +72,7 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) : if (mode == ROTATE) extra_dof = 0; - vector = new double[6]; + vector = new double[size_vector]; // error checks diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp index 3ef3acf0bf..d46b8b5fa0 100644 --- a/src/compute_vacf.cpp +++ b/src/compute_vacf.cpp @@ -75,7 +75,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) : // displacement vector - vector = new double[4]; + vector = new double[size_vector]; } /* ---------------------------------------------------------------------- */ From 6fc5810bb4d4b0d0042204926bf04d29259db063 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Jul 2019 01:30:11 -0400 Subject: [PATCH 04/49] with the refactored include handling we can allow include in if/then/else --- doc/src/if.txt | 3 +-- src/input.cpp | 28 ++++++++-------------------- src/input.h | 1 - 3 files changed, 9 insertions(+), 23 deletions(-) diff --git a/doc/src/if.txt b/doc/src/if.txt index 20caf1a1ef..ceec8f55db 100644 --- a/doc/src/if.txt +++ b/doc/src/if.txt @@ -57,8 +57,7 @@ Boolean expression is FALSE, then no commands are executed. The syntax for Boolean expressions is described below. Each command (t1, f1, e1, etc) can be any valid LAMMPS input script -command, except an "include"_include.html command, which is not -allowed. If the command is more than one word, it must enclosed in +command. If the command is more than one word, it must enclosed in quotes, so it will be treated as a single argument, as in the examples above. diff --git a/src/input.cpp b/src/input.cpp index 9e0ad78d9e..390ca37bf3 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -82,7 +82,6 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp) label_active = 0; labelstr = NULL; jump_skip = 0; - ifthenelse_flag = 0; if (me == 0) { nfile = maxfile = 1; @@ -962,11 +961,10 @@ void Input::ifthenelse() ncommands++; } - ifthenelse_flag = 1; - for (int i = 0; i < ncommands; i++) one(commands[i]); - ifthenelse_flag = 0; - - for (int i = 0; i < ncommands; i++) delete [] commands[i]; + for (int i = 0; i < ncommands; i++) { + one(commands[i]); + delete [] commands[i]; + } delete [] commands; return; @@ -1018,13 +1016,10 @@ void Input::ifthenelse() // execute the list of commands - ifthenelse_flag = 1; - for (int i = 0; i < ncommands; i++) one(commands[i]); - ifthenelse_flag = 0; - - // clean up - - for (int i = 0; i < ncommands; i++) delete [] commands[i]; + for (int i = 0; i < ncommands; i++) { + one(commands[i]); + delete [] commands[i]; + } delete [] commands; return; @@ -1037,13 +1032,6 @@ void Input::include() { if (narg != 1) error->all(FLERR,"Illegal include command"); - // do not allow include inside an if command - // NOTE: this check will fail if a 2nd if command was inside the if command - // and came before the include - - if (ifthenelse_flag) - error->all(FLERR,"Cannot use include command within an if command"); - if (me == 0) { if (nfile == maxfile) { maxfile++; diff --git a/src/input.h b/src/input.h index 33e83bfb06..7b6e55c2ba 100644 --- a/src/input.h +++ b/src/input.h @@ -54,7 +54,6 @@ class Input : protected Pointers { int label_active; // 0 = no label, 1 = looking for label char *labelstr; // label string being looked for int jump_skip; // 1 if skipping next jump, 0 otherwise - int ifthenelse_flag; // 1 if executing commands inside an if-then-else FILE **infiles; // list of open input files From 49f27573a7b1e2efade8be7ef7a7d9c101ab7c5c Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 3 Jul 2019 23:44:33 -0500 Subject: [PATCH 05/49] Fixed a bug in lj96 involving missing the special_lj factor --- lib/gpu/lal_lj96.cu | 1 + 1 file changed, 1 insertion(+) diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu index 3bb7750022..8dd63ef920 100644 --- a/lib/gpu/lal_lj96.cu +++ b/lib/gpu/lal_lj96.cu @@ -174,6 +174,7 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_, numtyp r6inv = r2inv*r2inv*r2inv; numtyp r3inv = ucl_sqrt(r6inv); numtyp force = r2inv*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); + force*=factor_lj; f.x+=delx*force; f.y+=dely*force; From 2f72b9f1203e6506da83aabfad7d9de6b9d56250 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= Date: Thu, 28 Mar 2019 16:13:02 +0100 Subject: [PATCH 06/49] Factor out embedding function, make sure documented logic for emb_lin_neg is obeyed --- src/USER-MEAMC/meam.h | 1 + src/USER-MEAMC/meam_dens_final.cpp | 37 +++++++----------------------- src/USER-MEAMC/meam_funcs.cpp | 22 ++++++++++++++++++ src/USER-MEAMC/meam_setup_done.cpp | 22 ++++-------------- 4 files changed, 36 insertions(+), 46 deletions(-) diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index 42fd722e01..7ca849c983 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -187,6 +187,7 @@ protected: double G_gam(const double gamma, const int ibar, int &errorflag) const; double dG_gam(const double gamma, const int ibar, double &dG) const; static double zbl(const double r, const int z1, const int z2); + double embedding(const double A, const double Ec, const double rhobar, double& dF) const; static double erose(const double r, const double re, const double alpha, const double Ec, const double repuls, const double attrac, const int form); static void get_shpfcn(const lattice_t latt, double (&s)[3]); diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp index 2be215c282..b7d191d812 100644 --- a/src/USER-MEAMC/meam_dens_final.cpp +++ b/src/USER-MEAMC/meam_dens_final.cpp @@ -10,7 +10,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_ int i, elti; int m; double rhob, G, dG, Gbar, dGbar, gam, shp[3], Z; - double B, denom, rho_bkgd; + double denom, rho_bkgd, Fl; // Complete the calculation of density @@ -111,35 +111,14 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_ dgamma3[i] = 0.0; } - B = this->A_meam[elti] * this->Ec_meam[elti][elti]; - - if (!iszero(rhob)) { - if (this->emb_lin_neg == 1 && rhob <= 0) { - frhop[i] = -B; - } else { - frhop[i] = B * (log(rhob) + 1.0); + Fl = embedding(this->A_meam[elti], this->Ec_meam[elti][elti], rhob, frhop[i]); + + if (eflag_either != 0) { + if (eflag_global != 0) { + *eng_vdwl = *eng_vdwl + Fl; } - if (eflag_either != 0) { - if (eflag_global != 0) { - if (this->emb_lin_neg == 1 && rhob <= 0) { - *eng_vdwl = *eng_vdwl - B * rhob; - } else { - *eng_vdwl = *eng_vdwl + B * rhob * log(rhob); - } - } - if (eflag_atom != 0) { - if (this->emb_lin_neg == 1 && rhob <= 0) { - eatom[i] = eatom[i] - B * rhob; - } else { - eatom[i] = eatom[i] + B * rhob * log(rhob); - } - } - } - } else { - if (this->emb_lin_neg == 1) { - frhop[i] = -B; - } else { - frhop[i] = B; + if (eflag_atom != 0) { + eatom[i] = eatom[i] + Fl; } } } diff --git a/src/USER-MEAMC/meam_funcs.cpp b/src/USER-MEAMC/meam_funcs.cpp index 1d47dcc1f6..50cabd101c 100644 --- a/src/USER-MEAMC/meam_funcs.cpp +++ b/src/USER-MEAMC/meam_funcs.cpp @@ -143,6 +143,28 @@ MEAM::zbl(const double r, const int z1, const int z2) return result; } +//----------------------------------------------------------------------------- +// Compute embedding function F(rhobar) and derivative F'(rhobar), eqn I.5 +// +double +MEAM::embedding(const double A, const double Ec, const double rhobar, double& dF) const +{ + const double AEc = A * Ec; + + if (rhobar > 0.0) { + dF = AEc * (1.0 + log(rhobar)); + return AEc * rhobar * log(rhobar); + } else { + if (this->emb_lin_neg == 0) { + dF = 0.0; + return 0.0; + } else { + dF = - AEc; + return - AEc * rhobar; + } + } +} + //----------------------------------------------------------------------------- // Compute Rose energy function, I.16 // diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp index e18a391378..3cd9510cf3 100644 --- a/src/USER-MEAMC/meam_setup_done.cpp +++ b/src/USER-MEAMC/meam_setup_done.cpp @@ -319,7 +319,7 @@ MEAM::phi_meam(double r, int a, int b) double t11av, t21av, t31av, t12av, t22av, t32av; double G1, G2, s1[3], s2[3], rho0_1, rho0_2; double Gam1, Gam2, Z1, Z2; - double rhobar1, rhobar2, F1, F2; + double rhobar1, rhobar2, F1, F2, dF; double rho01, rho11, rho21, rho31; double rho02, rho12, rho22, rho32; double scalfac, phiaa, phibb; @@ -447,22 +447,10 @@ MEAM::phi_meam(double r, int a, int b) } // compute embedding functions, eqn I.5 - if (iszero(rhobar1)) - F1 = 0.0; - else { - if (this->emb_lin_neg == 1 && rhobar1 <= 0) - F1 = -this->A_meam[a] * this->Ec_meam[a][a] * rhobar1; - else - F1 = this->A_meam[a] * this->Ec_meam[a][a] * rhobar1 * log(rhobar1); - } - if (iszero(rhobar2)) - F2 = 0.0; - else { - if (this->emb_lin_neg == 1 && rhobar2 <= 0) - F2 = -this->A_meam[b] * this->Ec_meam[b][b] * rhobar2; - else - F2 = this->A_meam[b] * this->Ec_meam[b][b] * rhobar2 * log(rhobar2); - } + + F1 = embedding(this->A_meam[a], this->Ec_meam[a][a], rhobar1, dF); + F2 = embedding(this->A_meam[b], this->Ec_meam[b][b], rhobar2, dF); + // compute Rose function, I.16 Eu = erose(r, this->re_meam[a][b], this->alpha_meam[a][b], this->Ec_meam[a][b], this->repuls_meam[a][b], From 8dcb42d49c738f96d5feb3b8f3e559e114886183 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= Date: Thu, 28 Mar 2019 16:19:29 +0100 Subject: [PATCH 07/49] Check MEAM parameters for t0=1.0, mention this fact in documentation --- doc/src/pair_meamc.txt | 3 ++- src/USER-MEAMC/pair_meamc.cpp | 3 +++ 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/doc/src/pair_meamc.txt b/doc/src/pair_meamc.txt index 80f69b1a46..7c42e9d2f2 100644 --- a/doc/src/pair_meamc.txt +++ b/doc/src/pair_meamc.txt @@ -147,7 +147,8 @@ asub = "A" parameter for MEAM (see e.g. "(Baskes)"_#Baskes) :pre The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the standard MEAM parameters in the literature "(Baskes)"_#Baskes (the b -parameters are the standard beta parameters). The rozero parameter is +parameters are the standard beta parameters). Note that only parameters +normalized to t0 = 1.0 are supported. The rozero parameter is an element-dependent density scaling that weights the reference background density (see e.g. equation 4.5 in "(Gullet)"_#Gullet) and is typically 1.0 for single-element systems. The ibar parameter diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index a70fb77aae..7c96fadb44 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -460,6 +460,9 @@ void PairMEAMC::read_files(char *globalfile, char *userfile) rozero[i] = atof(words[17]); ibar[i] = atoi(words[18]); + if (!iszero(t0[i]-1.0)) + error->all(FLERR,"Unsupported parameter in MEAM potential file"); + nset++; } From 0d4bb8618325021a263f8705b3a8dcd4a443eee2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= Date: Wed, 10 Apr 2019 17:12:19 +0200 Subject: [PATCH 08/49] MEAM/C: code commenting --- src/USER-MEAMC/meam.h | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index 7ca849c983..ff9027dfb3 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -93,8 +93,9 @@ private: int augt1, ialloy, mix_ref_t, erose_form; int emb_lin_neg, bkgd_dyn; double gsmooth_factor; - int vind2D[3][3], vind3D[3][3][3]; - int v2D[6], v3D[10]; + + int vind2D[3][3], vind3D[3][3][3]; // x-y-z to Voigt-like index + int v2D[6], v3D[10]; // multiplicity of Voigt index (i.e. [1] -> xy+yx = 2 int nr, nrar; double dr, rdrar; @@ -121,6 +122,7 @@ protected: else if (xi <= 0.0) return 0.0; else { + // ( 1.d0 - (1.d0 - xi)**4 )**2, but with better codegen a = 1.0 - xi; a *= a; a *= a; a = 1.0 - a; From 7efb42f0d3926b5e25c29239f1422e8a1a632673 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Sebastian=20H=C3=BCtter?= Date: Mon, 13 May 2019 10:43:21 +0200 Subject: [PATCH 09/49] MEAM/C: code optimization for faster codegen --- src/USER-MEAMC/meam_dens_final.cpp | 2 +- src/USER-MEAMC/meam_dens_init.cpp | 166 ++++++++++++++--------------- src/USER-MEAMC/meam_funcs.cpp | 7 +- src/USER-MEAMC/meam_setup_done.cpp | 2 +- 4 files changed, 89 insertions(+), 88 deletions(-) diff --git a/src/USER-MEAMC/meam_dens_final.cpp b/src/USER-MEAMC/meam_dens_final.cpp index b7d191d812..c55b1b45c4 100644 --- a/src/USER-MEAMC/meam_dens_final.cpp +++ b/src/USER-MEAMC/meam_dens_final.cpp @@ -112,7 +112,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_ } Fl = embedding(this->A_meam[elti], this->Ec_meam[elti][elti], rhob, frhop[i]); - + if (eflag_either != 0) { if (eflag_global != 0) { *eng_vdwl = *eng_vdwl + Fl; diff --git a/src/USER-MEAMC/meam_dens_init.cpp b/src/USER-MEAMC/meam_dens_init.cpp index 0aa71125c8..3bb9328142 100644 --- a/src/USER-MEAMC/meam_dens_init.cpp +++ b/src/USER-MEAMC/meam_dens_init.cpp @@ -127,23 +127,80 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** delyij = yjtmp - yitmp; delzij = zjtmp - zitmp; rij2 = delxij * delxij + delyij * delyij + delzij * delzij; - rij = sqrt(rij2); + + if (rij2 > this->cutforcesq) { + dscrfcn[jn] = 0.0; + scrfcn[jn] = 0.0; + fcpair[jn] = 0.0; + continue; + } const double rbound = this->ebound_meam[elti][eltj] * rij2; - if (rij > this->rc_meam) { - fcij = 0.0; - dfcij = 0.0; - sij = 0.0; - } else { - rnorm = (this->rc_meam - rij) * drinv; - sij = 1.0; + rij = sqrt(rij2); + rnorm = (this->cutforce - rij) * drinv; + sij = 1.0; - // if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse + // if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse + for (kn = 0; kn < numneigh_full; kn++) { + k = firstneigh_full[kn]; + if (k == j) continue; + eltk = fmap[type[k]]; + if (eltk < 0) continue; + + xktmp = x[k][0]; + yktmp = x[k][1]; + zktmp = x[k][2]; + + delxjk = xktmp - xjtmp; + delyjk = yktmp - yjtmp; + delzjk = zktmp - zjtmp; + rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk; + if (rjk2 > rbound) continue; + + delxik = xktmp - xitmp; + delyik = yktmp - yitmp; + delzik = zktmp - zitmp; + rik2 = delxik * delxik + delyik * delyik + delzik * delzik; + if (rik2 > rbound) continue; + + xik = rik2 / rij2; + xjk = rjk2 / rij2; + a = 1 - (xik - xjk) * (xik - xjk); + // if a < 0, then ellipse equation doesn't describe this case and + // atom k can't possibly screen i-j + if (a <= 0.0) continue; + + cikj = (2.0 * (xik + xjk) + a - 2.0) / a; + Cmax = this->Cmax_meam[elti][eltj][eltk]; + Cmin = this->Cmin_meam[elti][eltj][eltk]; + if (cikj >= Cmax) continue; + // note that cikj may be slightly negative (within numerical + // tolerance) if atoms are colinear, so don't reject that case here + // (other negative cikj cases were handled by the test on "a" above) + else if (cikj <= Cmin) { + sij = 0.0; + break; + } else { + delc = Cmax - Cmin; + cikj = (cikj - Cmin) / delc; + sikj = fcut(cikj); + } + sij *= sikj; + } + + fc = dfcut(rnorm, dfc); + fcij = fc; + dfcij = dfc * drinv; + + // Now compute derivatives + dscrfcn[jn] = 0.0; + sfcij = sij * fcij; + if (!iszero(sfcij) && !iszero(sfcij - 1.0)) { for (kn = 0; kn < numneigh_full; kn++) { k = firstneigh_full[kn]; + if (k == j) continue; eltk = fmap[type[k]]; if (eltk < 0) continue; - if (k == j) continue; delxjk = x[k][0] - xjtmp; delyjk = x[k][1] - yjtmp; @@ -167,86 +224,29 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double** cikj = (2.0 * (xik + xjk) + a - 2.0) / a; Cmax = this->Cmax_meam[elti][eltj][eltk]; Cmin = this->Cmin_meam[elti][eltj][eltk]; - if (cikj >= Cmax) continue; - // note that cikj may be slightly negative (within numerical - // tolerance) if atoms are colinear, so don't reject that case here - // (other negative cikj cases were handled by the test on "a" above) - else if (cikj <= Cmin) { - sij = 0.0; - break; + if (cikj >= Cmax) { + continue; + // Note that cikj may be slightly negative (within numerical + // tolerance) if atoms are colinear, so don't reject that case + // here + // (other negative cikj cases were handled by the test on "a" + // above) + // Note that we never have 0 rbound) continue; - - delxik = xktmp - xitmp; - delyik = yktmp - yitmp; - delzik = zktmp - zitmp; - rik2 = delxik * delxik + delyik * delyik + delzik * delzik; - if (rik2 > rbound) continue; - - xik = rik2 / rij2; - xjk = rjk2 / rij2; - a = 1 - (xik - xjk) * (xik - xjk); - // if a < 0, then ellipse equation doesn't describe this case and - // atom k can't possibly screen i-j - if (a <= 0.0) continue; - - cikj = (2.0 * (xik + xjk) + a - 2.0) / a; - Cmax = this->Cmax_meam[elti][eltj][eltk]; - Cmin = this->Cmin_meam[elti][eltj][eltk]; - if (cikj >= Cmax) { - continue; - // Note that cikj may be slightly negative (within numerical - // tolerance) if atoms are colinear, so don't reject that case - // here - // (other negative cikj cases were handled by the test on "a" - // above) - // Note that we never have 0= 0) { return sqrt(1.0 + gamma); @@ -152,8 +152,9 @@ MEAM::embedding(const double A, const double Ec, const double rhobar, double& dF const double AEc = A * Ec; if (rhobar > 0.0) { - dF = AEc * (1.0 + log(rhobar)); - return AEc * rhobar * log(rhobar); + const double lrb = log(rhobar); + dF = AEc * (1.0 + lrb); + return AEc * rhobar * lrb; } else { if (this->emb_lin_neg == 0) { dF = 0.0; diff --git a/src/USER-MEAMC/meam_setup_done.cpp b/src/USER-MEAMC/meam_setup_done.cpp index 3cd9510cf3..2a762d1204 100644 --- a/src/USER-MEAMC/meam_setup_done.cpp +++ b/src/USER-MEAMC/meam_setup_done.cpp @@ -697,7 +697,7 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double* get_sijk(C, a, a, b, &s112); get_sijk(C, b, b, a, &s221); S11 = s111 * s111 * s112 * s112; - S22 = pow(s221, 4); + S22 = s221 * s221 * s221 * s221; *rho01 = *rho01 + 6 * S11 * rhoa01nn; *rho02 = *rho02 + 6 * S22 * rhoa02nn; From 46a9772a6d36504587338602b7adfbb2e50c1fa1 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 5 Jul 2019 12:12:29 -0500 Subject: [PATCH 10/49] Minor clean-up --- lib/gpu/lal_tersoff.cu | 40 ++++++----------------------------- lib/gpu/lal_tersoff_mod.cu | 37 ++++++-------------------------- lib/gpu/lal_tersoff_zbl.cu | 37 ++++++-------------------------- lib/gpu/lal_yukawa_colloid.cu | 12 +++++------ lib/gpu/lal_zbl.cu | 39 ++++++++++++++-------------------- 5 files changed, 41 insertions(+), 124 deletions(-) diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 836f05660d..2e29ca721b 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -308,8 +308,6 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -355,13 +353,9 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -585,14 +579,9 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -823,13 +812,9 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -891,13 +876,10 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1068,13 +1050,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1143,13 +1121,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index dfb94c4145..c85f5e08ca 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -356,13 +356,9 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, ijkparam_c5, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -587,14 +583,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -831,13 +822,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -902,13 +889,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1085,13 +1068,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1163,13 +1142,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 73ff51c704..b574a529c0 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -359,13 +359,9 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -603,14 +599,9 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -841,13 +832,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -909,13 +896,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1086,13 +1069,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1161,13 +1140,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu index 48ab47bc94..a3cbbbc11c 100644 --- a/lib/gpu/lal_yukawa_colloid.cu +++ b/lib/gpu/lal_yukawa_colloid.cu @@ -89,10 +89,10 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_, if (rsqcut_innersq) { - t = r - cut_inner; - force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } - + if (rsq>cut_innersq) { + t = r - cut_inner; + force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); f.x+=delx*force; @@ -148,11 +145,10 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { @@ -232,15 +228,13 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (rsqcut_innersq) { - t = r - cut_inner; - force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } + if (rsq>cut_innersq) { + t = r - cut_inner; + force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); @@ -251,11 +245,10 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { From 15e1b39531f6d7f17d748b1e1358f5839ffba641 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 7 Jul 2019 15:52:21 -0400 Subject: [PATCH 11/49] validate more numbers read from data files through using force->numeric()/force->inumeric() instead of atof()/atoi() --- src/DIPOLE/atom_vec_dipole.cpp | 18 ++++---- src/KOKKOS/atom_vec_angle_kokkos.cpp | 8 ++-- src/KOKKOS/atom_vec_atomic_kokkos.cpp | 4 +- src/KOKKOS/atom_vec_bond_kokkos.cpp | 8 ++-- src/KOKKOS/atom_vec_charge_kokkos.cpp | 8 ++-- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 6 +-- src/KOKKOS/atom_vec_full_kokkos.cpp | 12 ++--- src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 8 ++-- src/KOKKOS/atom_vec_molecular_kokkos.cpp | 8 ++-- src/KOKKOS/atom_vec_sphere_kokkos.cpp | 28 ++++++------ src/MOLECULE/atom_vec_angle.cpp | 2 +- src/MOLECULE/atom_vec_bond.cpp | 2 +- src/MOLECULE/atom_vec_full.cpp | 6 +-- src/MOLECULE/atom_vec_molecular.cpp | 2 +- src/MOLECULE/atom_vec_template.cpp | 10 ++-- src/PERI/atom_vec_peri.cpp | 10 ++-- src/SPIN/atom_vec_spin.cpp | 18 ++++---- src/USER-AWPMD/atom_vec_wavepacket.cpp | 36 +++++++-------- src/USER-DPD/atom_vec_dpd.cpp | 6 +-- src/USER-EFF/atom_vec_electron.cpp | 24 +++++----- src/USER-MESO/atom_vec_edpd.cpp | 6 +-- src/USER-MESO/atom_vec_mdpd.cpp | 6 +-- src/USER-MESO/atom_vec_tdpd.cpp | 2 +- src/USER-SMD/atom_vec_smd.cpp | 28 ++++++------ src/USER-SPH/atom_vec_meso.cpp | 14 +++--- src/atom_vec.cpp | 6 +-- src/atom_vec_atomic.cpp | 2 +- src/atom_vec_body.cpp | 28 ++++++------ src/atom_vec_charge.cpp | 6 +-- src/atom_vec_ellipsoid.cpp | 42 ++++++++--------- src/atom_vec_hybrid.cpp | 8 ++-- src/atom_vec_line.cpp | 36 +++++++-------- src/atom_vec_sphere.cpp | 28 ++++++------ src/atom_vec_tri.cpp | 58 ++++++++++++------------ 34 files changed, 247 insertions(+), 247 deletions(-) diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index c304ae3bc6..c6f8fbb432 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -780,19 +780,19 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); + q[nlocal] = force->numeric(FLERR,values[2]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; x[nlocal][2] = coord[2]; - mu[nlocal][0] = atof(values[6]); - mu[nlocal][1] = atof(values[7]); - mu[nlocal][2] = atof(values[8]); + mu[nlocal][0] = force->numeric(FLERR,values[6]); + mu[nlocal][1] = force->numeric(FLERR,values[7]); + mu[nlocal][2] = force->numeric(FLERR,values[8]); mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] + mu[nlocal][1]*mu[nlocal][1] + mu[nlocal][2]*mu[nlocal][2]); @@ -814,10 +814,10 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecDipole::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); - mu[nlocal][0] = atof(values[1]); - mu[nlocal][1] = atof(values[2]); - mu[nlocal][2] = atof(values[3]); + q[nlocal] = force->numeric(FLERR,values[0]); + mu[nlocal][0] = force->numeric(FLERR,values[1]); + mu[nlocal][1] = force->numeric(FLERR,values[2]); + mu[nlocal][2] = force->numeric(FLERR,values[3]); mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] + mu[nlocal][1]*mu[nlocal][1] + mu[nlocal][2]*mu[nlocal][2]); diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index e4f27e733a..36fa47c712 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -1632,9 +1632,9 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = force->inumeric(FLERR,values[0]); + h_molecule(nlocal) = force->inumeric(FLERR,values[1]); + h_type(nlocal) = force->inumeric(FLERR,values[2]); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1661,7 +1661,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecAngleKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); + h_molecule(nlocal) = force->inumeric(FLERR,values[0]); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; return 1; diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 95e4ddd72b..61703d1cc8 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -823,8 +823,8 @@ void AtomVecAtomicKokkos::data_atom(double *coord, tagint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = atoi(values[0]); - h_type[nlocal] = atoi(values[1]); + h_tag[nlocal] = force->inumeric(FLERR,values[0]); + h_type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index 92311d5d09..bbf9f58b58 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -1058,9 +1058,9 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = force->inumeric(FLERR,values[0]); + h_molecule(nlocal) = force->inumeric(FLERR,values[1]); + h_type(nlocal) = force->inumeric(FLERR,values[2]); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1086,7 +1086,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecBondKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); + h_molecule(nlocal) = force->inumeric(FLERR,values[0]); h_num_bond(nlocal) = 0; return 1; } diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 31a690f521..be267d8b16 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -959,12 +959,12 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = atoi(values[0]); - h_type[nlocal] = atoi(values[1]); + h_tag[nlocal] = force->inumeric(FLERR,values[0]); + h_type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_q[nlocal] = atof(values[2]); + h_q[nlocal] = force->numeric(FLERR,values[2]); h_x(nlocal,0) = coord[0]; h_x(nlocal,1) = coord[1]; @@ -988,7 +988,7 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecChargeKokkos::data_atom_hybrid(int nlocal, char **values) { - h_q[nlocal] = atof(values[0]); + h_q[nlocal] = force->numeric(FLERR,values[0]); return 1; } diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 4034efee9e..ffbfc75a93 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1723,11 +1723,11 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, if (nlocal == nmax) grow(0); h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = atoi(values[1]); + h_type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_dpdTheta[nlocal] = atof(values[2]); + h_dpdTheta[nlocal] = force->numeric(FLERR,values[2]); if (h_dpdTheta[nlocal] <= 0) error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); @@ -1761,7 +1761,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) { - h_dpdTheta(nlocal) = atof(values[0]); + h_dpdTheta(nlocal) = force->numeric(FLERR,values[0]); atomKK->modified(Host,DPDTHETA_MASK); diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index 034da88f73..1974c12ebb 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -1487,13 +1487,13 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = force->inumeric(FLERR,values[0]); + h_molecule(nlocal) = force->inumeric(FLERR,values[1]); + h_type(nlocal) = force->inumeric(FLERR,values[2]); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_q(nlocal) = atof(values[3]); + h_q(nlocal) = force->numeric(FLERR,values[3]); h_x(nlocal,0) = coord[0]; h_x(nlocal,1) = coord[1]; @@ -1520,8 +1520,8 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecFullKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); - h_q(nlocal) = atof(values[1]); + h_molecule(nlocal) = force->inumeric(FLERR,values[0]); + h_q(nlocal) = force->numeric(FLERR,values[1]); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; h_num_dihedral(nlocal) = 0; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 03cbe1ee5e..88dbdd068a 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -975,7 +975,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val if (nlocal == nmax) grow(0); h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = atoi(values[1]); + h_type[nlocal] = force->inumeric(FLERR,values[1]); if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); @@ -1019,9 +1019,9 @@ void AtomVecHybridKokkos::data_vel(int m, char **values) { atomKK->sync(Host,V_MASK); - h_v(m,0) = atof(values[0]); - h_v(m,1) = atof(values[1]); - h_v(m,2) = atof(values[2]); + h_v(m,0) = force->numeric(FLERR,values[0]); + h_v(m,1) = force->numeric(FLERR,values[1]); + h_v(m,2) = force->numeric(FLERR,values[2]); atomKK->modified(Host,V_MASK); diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index 9ac8ecd264..060228f37e 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -1891,9 +1891,9 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = atoi(values[0]); - h_molecule(nlocal) = atoi(values[1]); - h_type(nlocal) = atoi(values[2]); + h_tag(nlocal) = force->inumeric(FLERR,values[0]); + h_molecule(nlocal) = force->inumeric(FLERR,values[1]); + h_type(nlocal) = force->inumeric(FLERR,values[2]); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1922,7 +1922,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecMolecularKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = atoi(values[0]); + h_molecule(nlocal) = force->inumeric(FLERR,values[0]); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; h_num_dihedral(nlocal) = 0; diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 9e8388488f..57dc7ef43d 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -2549,15 +2549,15 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - radius[nlocal] = 0.5 * atof(values[2]); + radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[3]); + double density = force->numeric(FLERR,values[3]); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -2592,11 +2592,11 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values) { - radius[nlocal] = 0.5 * atof(values[0]); + radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[1]); + double density = force->numeric(FLERR,values[1]); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -2618,12 +2618,12 @@ int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values) void AtomVecSphereKokkos::data_vel(int m, char **values) { atomKK->sync(Host,V_MASK|OMEGA_MASK); - h_v(m,0) = atof(values[0]); - h_v(m,1) = atof(values[1]); - h_v(m,2) = atof(values[2]); - h_omega(m,0) = atof(values[3]); - h_omega(m,1) = atof(values[4]); - h_omega(m,2) = atof(values[5]); + h_v(m,0) = force->numeric(FLERR,values[0]); + h_v(m,1) = force->numeric(FLERR,values[1]); + h_v(m,2) = force->numeric(FLERR,values[2]); + h_omega(m,0) = force->numeric(FLERR,values[3]); + h_omega(m,1) = force->numeric(FLERR,values[4]); + h_omega(m,2) = force->numeric(FLERR,values[5]); atomKK->modified(Host,V_MASK|OMEGA_MASK); } @@ -2634,9 +2634,9 @@ void AtomVecSphereKokkos::data_vel(int m, char **values) int AtomVecSphereKokkos::data_vel_hybrid(int m, char **values) { atomKK->sync(Host,OMEGA_MASK); - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); + omega[m][0] = force->numeric(FLERR,values[0]); + omega[m][1] = force->numeric(FLERR,values[1]); + omega[m][2] = force->numeric(FLERR,values[2]); atomKK->modified(Host,OMEGA_MASK); return 3; } diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 6eb5b50fd2..338ac2879e 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -793,7 +793,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + type[nlocal] = force->inumeric(FLERR,values[2]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 6a7b3585b4..96797bcd55 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -739,7 +739,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + type[nlocal] = force->inumeric(FLERR,values[2]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index d682abf799..bfd1864d6e 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -942,11 +942,11 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + type[nlocal] = force->inumeric(FLERR,values[2]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[3]); + q[nlocal] = force->numeric(FLERR,values[3]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -974,7 +974,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecFull::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - q[nlocal] = atof(values[1]); + q[nlocal] = force->numeric(FLERR,values[1]); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index cdd3f02505..7e4d4fadad 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -926,7 +926,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + type[nlocal] = force->inumeric(FLERR,values[2]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 3172804b95..c856684330 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -745,8 +745,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) error->one(FLERR,"Invalid atom ID in Atoms section of data file"); molecule[nlocal] = ATOTAGINT(values[1]); - molindex[nlocal] = atoi(values[2]) - 1; - molatom[nlocal] = atoi(values[3]) - 1; + molindex[nlocal] = force->inumeric(FLERR,values[2]) - 1; + molatom[nlocal] = force->inumeric(FLERR,values[3]) - 1; if (molindex[nlocal] < 0 || molindex[nlocal] >= nset) error->one(FLERR,"Invalid template index in Atoms section of data file"); @@ -754,7 +754,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) molatom[nlocal] >= onemols[molindex[nlocal]]->natoms) error->one(FLERR,"Invalid template atom in Atoms section of data file"); - type[nlocal] = atoi(values[4]); + type[nlocal] = force->inumeric(FLERR,values[4]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -780,8 +780,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - molindex[nlocal] = atoi(values[1]) - 1; - molatom[nlocal] = atoi(values[2]) - 1; + molindex[nlocal] = force->inumeric(FLERR,values[1]) - 1; + molatom[nlocal] = force->inumeric(FLERR,values[2]) - 1; return 3; } diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index d78fe27c94..a8a94b86c9 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -792,12 +792,12 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - vfrac[nlocal] = atof(values[2]); - rmass[nlocal] = atof(values[3]); + vfrac[nlocal] = force->numeric(FLERR,values[2]); + rmass[nlocal] = force->numeric(FLERR,values[3]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value"); x[nlocal][0] = coord[0]; @@ -826,8 +826,8 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecPeri::data_atom_hybrid(int nlocal, char **values) { - vfrac[nlocal] = atof(values[0]); - rmass[nlocal] = atof(values[1]); + vfrac[nlocal] = force->numeric(FLERR,values[0]); + rmass[nlocal] = force->numeric(FLERR,values[1]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value"); s0[nlocal] = DBL_MAX; diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 37d6fb1e59..1d82114fe8 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -812,7 +812,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -820,10 +820,10 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) x[nlocal][1] = coord[1]; x[nlocal][2] = coord[2]; - sp[nlocal][3] = atof(values[2]); - sp[nlocal][0] = atof(values[6]); - sp[nlocal][1] = atof(values[7]); - sp[nlocal][2] = atof(values[8]); + sp[nlocal][3] = force->numeric(FLERR,values[2]); + sp[nlocal][0] = force->numeric(FLERR,values[6]); + sp[nlocal][1] = force->numeric(FLERR,values[7]); + sp[nlocal][2] = force->numeric(FLERR,values[8]); double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + sp[nlocal][1]*sp[nlocal][1] + sp[nlocal][2]*sp[nlocal][2]); @@ -849,16 +849,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) { - sp[nlocal][0] = atof(values[0]); - sp[nlocal][1] = atof(values[1]); - sp[nlocal][2] = atof(values[2]); + sp[nlocal][0] = force->numeric(FLERR,values[0]); + sp[nlocal][1] = force->numeric(FLERR,values[1]); + sp[nlocal][2] = force->numeric(FLERR,values[2]); double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + sp[nlocal][1]*sp[nlocal][1] + sp[nlocal][2]*sp[nlocal][2]); sp[nlocal][0] *= inorm; sp[nlocal][1] *= inorm; sp[nlocal][2] *= inorm; - sp[nlocal][3] = atof(values[3]); + sp[nlocal][3] = force->numeric(FLERR,values[3]); return 4; } diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index 7556dd2c8e..912544c860 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -916,19 +916,19 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); - spin[nlocal] = atoi(values[3]); - eradius[nlocal] = atof(values[4]); + q[nlocal] = force->numeric(FLERR,values[2]); + spin[nlocal] = force->inumeric(FLERR,values[3]); + eradius[nlocal] = force->numeric(FLERR,values[4]); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); - etag[nlocal] = atoi(values[5]); - cs[2*nlocal] = atoi(values[6]); - cs[2*nlocal+1] = atof(values[7]); + etag[nlocal] = force->inumeric(FLERR,values[5]); + cs[2*nlocal] = force->inumeric(FLERR,values[6]); + cs[2*nlocal+1] = force->numeric(FLERR,values[7]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -952,15 +952,15 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); - spin[nlocal] = atoi(values[1]); - eradius[nlocal] = atof(values[2]); + q[nlocal] = force->numeric(FLERR,values[0]); + spin[nlocal] = force->inumeric(FLERR,values[1]); + eradius[nlocal] = force->numeric(FLERR,values[2]); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); - etag[nlocal] = atoi(values[3]); - cs[2*nlocal] = atoi(values[4]); - cs[2*nlocal+1] = atof(values[5]); + etag[nlocal] = force->inumeric(FLERR,values[3]); + cs[2*nlocal] = force->inumeric(FLERR,values[4]); + cs[2*nlocal+1] = force->numeric(FLERR,values[5]); v[nlocal][0] = 0.0; v[nlocal][1] = 0.0; @@ -976,10 +976,10 @@ int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values) void AtomVecWavepacket::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - ervel[m] = atof(values[3]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + ervel[m] = force->numeric(FLERR,values[3]); } /* ---------------------------------------------------------------------- @@ -988,7 +988,7 @@ void AtomVecWavepacket::data_vel(int m, char **values) int AtomVecWavepacket::data_vel_hybrid(int m, char **values) { - ervel[m] = atof(values[0]); + ervel[m] = force->numeric(FLERR,values[0]); return 1; } diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index 4cf6356100..c67034baf2 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -814,11 +814,11 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - dpdTheta[nlocal] = atof(values[2]); + dpdTheta[nlocal] = force->numeric(FLERR,values[2]); if (dpdTheta[nlocal] <= 0) error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); @@ -850,7 +850,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) int AtomVecDPD::data_atom_hybrid(int nlocal, char **values) { - dpdTheta[nlocal] = atof(values[0]); + dpdTheta[nlocal] = force->numeric(FLERR,values[0]); return 1; } diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index 1bc5387c9e..2cf04e189a 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -799,15 +799,15 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); - spin[nlocal] = atoi(values[3]); + q[nlocal] = force->numeric(FLERR,values[2]); + spin[nlocal] = force->inumeric(FLERR,values[3]); if (spin[nlocal] == 3) atom->ecp_flag = 1; - eradius[nlocal] = atof(values[4]); + eradius[nlocal] = force->numeric(FLERR,values[4]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -831,9 +831,9 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecElectron::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); - spin[nlocal] = atoi(values[1]); - eradius[nlocal] = atof(values[2]); + q[nlocal] = force->numeric(FLERR,values[0]); + spin[nlocal] = force->inumeric(FLERR,values[1]); + eradius[nlocal] = force->numeric(FLERR,values[2]); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); @@ -851,10 +851,10 @@ int AtomVecElectron::data_atom_hybrid(int nlocal, char **values) void AtomVecElectron::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - ervel[m] = atof(values[3]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + ervel[m] = force->numeric(FLERR,values[3]); } /* ---------------------------------------------------------------------- @@ -863,7 +863,7 @@ void AtomVecElectron::data_vel(int m, char **values) int AtomVecElectron::data_vel_hybrid(int m, char **values) { - ervel[m] = atof(values[0]); + ervel[m] = force->numeric(FLERR,values[0]); return 1; } diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp index d956e914b5..b55573e409 100644 --- a/src/USER-MESO/atom_vec_edpd.cpp +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -759,12 +759,12 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - edpd_temp[nlocal] = atof(values[2]); - edpd_cv[nlocal] = atof(values[3]); + edpd_temp[nlocal] = force->numeric(FLERR,values[2]); + edpd_cv[nlocal] = force->numeric(FLERR,values[3]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp index 5bc5e212ff..47082a3b82 100644 --- a/src/USER-MESO/atom_vec_mdpd.cpp +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -798,7 +798,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -817,7 +817,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { vest[nlocal][1] = 0.0; vest[nlocal][2] = 0.0; - rho[nlocal] = atof(values[2]); + rho[nlocal] = force->numeric(FLERR,values[2]); drho[nlocal] = 0.0; atom->nlocal++; @@ -830,7 +830,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values) { - rho[nlocal] = atof(values[0]); + rho[nlocal] = force->numeric(FLERR,values[0]); return 3; } diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp index aa0dc93809..261bef1795 100644 --- a/src/USER-MESO/atom_vec_tdpd.cpp +++ b/src/USER-MESO/atom_vec_tdpd.cpp @@ -792,7 +792,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index 020284312b..fb2b1ccc69 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -1029,7 +1029,7 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) { tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR, "Invalid atom type in Atoms section of data file"); @@ -1037,27 +1037,27 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) { if (molecule[nlocal] <= 0) error->one(FLERR, "Invalid molecule in Atoms section of data file"); - vfrac[nlocal] = atof(values[3]); + vfrac[nlocal] = force->numeric(FLERR,values[3]); if (vfrac[nlocal] < 0.0) error->one(FLERR, "Invalid volume in Atoms section of data file"); - rmass[nlocal] = atof(values[4]); + rmass[nlocal] = force->numeric(FLERR,values[4]); if (rmass[nlocal] == 0.0) error->one(FLERR, "Invalid mass in Atoms section of data file"); - radius[nlocal] = atof(values[5]); + radius[nlocal] = force->numeric(FLERR,values[5]); if (radius[nlocal] < 0.0) error->one(FLERR, "Invalid radius in Atoms section of data file"); - contact_radius[nlocal] = atof(values[6]); + contact_radius[nlocal] = force->numeric(FLERR,values[6]); if (contact_radius[nlocal] < 0.0) error->one(FLERR, "Invalid contact radius in Atoms section of data file"); e[nlocal] = 0.0; - x0[nlocal][0] = atof(values[7]); - x0[nlocal][1] = atof(values[8]); - x0[nlocal][2] = atof(values[9]); + x0[nlocal][0] = force->numeric(FLERR,values[7]); + x0[nlocal][1] = force->numeric(FLERR,values[8]); + x0[nlocal][2] = force->numeric(FLERR,values[9]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -1108,12 +1108,12 @@ int AtomVecSMD::data_atom_hybrid(int /*nlocal*/, char **/*values*/) { ------------------------------------------------------------------------- */ void AtomVecSMD::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - vest[m][0] = atof(values[0]); - vest[m][1] = atof(values[1]); - vest[m][2] = atof(values[2]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + vest[m][0] = force->numeric(FLERR,values[0]); + vest[m][1] = force->numeric(FLERR,values[1]); + vest[m][2] = force->numeric(FLERR,values[2]); } /* ---------------------------------------------------------------------- diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index 7dc6c6f7bd..144eaa2433 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -843,13 +843,13 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rho[nlocal] = atof(values[2]); - e[nlocal] = atof(values[3]); - cv[nlocal] = atof(values[4]); + rho[nlocal] = force->numeric(FLERR,values[2]); + e[nlocal] = force->numeric(FLERR,values[3]); + cv[nlocal] = force->numeric(FLERR,values[4]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -881,9 +881,9 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { int AtomVecMeso::data_atom_hybrid(int nlocal, char **values) { - rho[nlocal] = atof(values[0]); - e[nlocal] = atof(values[1]); - cv[nlocal] = atof(values[2]); + rho[nlocal] = force->numeric(FLERR,values[0]); + e[nlocal] = force->numeric(FLERR,values[1]); + cv[nlocal] = force->numeric(FLERR,values[2]); return 3; } diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index a7ca6fcb19..33caea05a2 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -113,9 +113,9 @@ int AtomVec::grow_nmax_bonus(int nmax_bonus) void AtomVec::data_vel(int m, char **values) { double **v = atom->v; - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); } /* ---------------------------------------------------------------------- diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index e1c9a1e524..0f391baae9 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -612,7 +612,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index d5f286c077..f54605fbb0 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1280,16 +1280,16 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - body[nlocal] = atoi(values[2]); + body[nlocal] = force->inumeric(FLERR,values[2]); if (body[nlocal] == 0) body[nlocal] = -1; else if (body[nlocal] == 1) body[nlocal] = 0; else error->one(FLERR,"Invalid bodyflag in Atoms section of data file"); - rmass[nlocal] = atof(values[3]); + rmass[nlocal] = force->numeric(FLERR,values[3]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1318,12 +1318,12 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecBody::data_atom_hybrid(int nlocal, char **values) { - body[nlocal] = atoi(values[0]); + body[nlocal] = force->inumeric(FLERR,values[0]); if (body[nlocal] == 0) body[nlocal] = -1; else if (body[nlocal] == 1) body[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[1]); + rmass[nlocal] = force->numeric(FLERR,values[1]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1350,12 +1350,12 @@ void AtomVecBody::data_body(int m, int ninteger, int ndouble, void AtomVecBody::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - angmom[m][0] = atof(values[3]); - angmom[m][1] = atof(values[4]); - angmom[m][2] = atof(values[5]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + angmom[m][0] = force->numeric(FLERR,values[3]); + angmom[m][1] = force->numeric(FLERR,values[4]); + angmom[m][2] = force->numeric(FLERR,values[5]); } /* ---------------------------------------------------------------------- @@ -1364,9 +1364,9 @@ void AtomVecBody::data_vel(int m, char **values) int AtomVecBody::data_vel_hybrid(int m, char **values) { - angmom[m][0] = atof(values[0]); - angmom[m][1] = atof(values[1]); - angmom[m][2] = atof(values[2]); + angmom[m][0] = force->numeric(FLERR,values[0]); + angmom[m][1] = force->numeric(FLERR,values[1]); + angmom[m][2] = force->numeric(FLERR,values[2]); return 3; } diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 440393385d..a6fd5962ca 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -663,11 +663,11 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = atof(values[2]); + q[nlocal] = force->numeric(FLERR,values[2]); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -690,7 +690,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecCharge::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = atof(values[0]); + q[nlocal] = force->numeric(FLERR,values[0]); return 1; } diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 2bf3f683d0..1fc713e583 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1141,16 +1141,16 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - ellipsoid[nlocal] = atoi(values[2]); + ellipsoid[nlocal] = force->inumeric(FLERR,values[2]); if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1; else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0; else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file"); - rmass[nlocal] = atof(values[3]); + rmass[nlocal] = force->numeric(FLERR,values[3]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1178,12 +1178,12 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values) { - ellipsoid[nlocal] = atoi(values[0]); + ellipsoid[nlocal] = force->inumeric(FLERR,values[0]); if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1; else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[1]); + rmass[nlocal] = force->numeric(FLERR,values[1]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1202,17 +1202,17 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); double *shape = bonus[nlocal_bonus].shape; - shape[0] = 0.5 * atof(values[0]); - shape[1] = 0.5 * atof(values[1]); - shape[2] = 0.5 * atof(values[2]); + shape[0] = 0.5 * force->numeric(FLERR,values[0]); + shape[1] = 0.5 * force->numeric(FLERR,values[1]); + shape[2] = 0.5 * force->numeric(FLERR,values[2]); if (shape[0] <= 0.0 || shape[1] <= 0.0 || shape[2] <= 0.0) error->one(FLERR,"Invalid shape in Ellipsoids section of data file"); double *quat = bonus[nlocal_bonus].quat; - quat[0] = atof(values[3]); - quat[1] = atof(values[4]); - quat[2] = atof(values[5]); - quat[3] = atof(values[6]); + quat[0] = force->numeric(FLERR,values[3]); + quat[1] = force->numeric(FLERR,values[4]); + quat[2] = force->numeric(FLERR,values[5]); + quat[3] = force->numeric(FLERR,values[6]); MathExtra::qnormalize(quat); // reset ellipsoid mass @@ -1230,12 +1230,12 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values) void AtomVecEllipsoid::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - angmom[m][0] = atof(values[3]); - angmom[m][1] = atof(values[4]); - angmom[m][2] = atof(values[5]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + angmom[m][0] = force->numeric(FLERR,values[3]); + angmom[m][1] = force->numeric(FLERR,values[4]); + angmom[m][2] = force->numeric(FLERR,values[5]); } /* ---------------------------------------------------------------------- @@ -1244,9 +1244,9 @@ void AtomVecEllipsoid::data_vel(int m, char **values) int AtomVecEllipsoid::data_vel_hybrid(int m, char **values) { - angmom[m][0] = atof(values[0]); - angmom[m][1] = atof(values[1]); - angmom[m][2] = atof(values[2]); + angmom[m][0] = force->numeric(FLERR,values[0]); + angmom[m][1] = force->numeric(FLERR,values[1]); + angmom[m][2] = force->numeric(FLERR,values[2]); return 3; } diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 7e1fb01e5d..cf99a90632 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -863,7 +863,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -903,9 +903,9 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) void AtomVecHybrid::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); // each sub-style parses sub-style specific values diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 020b622c93..f229297798 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1037,16 +1037,16 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + type[nlocal] = force->inumeric(FLERR,values[2]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - line[nlocal] = atoi(values[3]); + line[nlocal] = force->inumeric(FLERR,values[3]); if (line[nlocal] == 0) line[nlocal] = -1; else if (line[nlocal] == 1) line[nlocal] = 0; else error->one(FLERR,"Invalid lineflag in Atoms section of data file"); - rmass[nlocal] = atof(values[4]); + rmass[nlocal] = force->numeric(FLERR,values[4]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1082,12 +1082,12 @@ int AtomVecLine::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - line[nlocal] = atoi(values[1]); + line[nlocal] = force->inumeric(FLERR,values[1]); if (line[nlocal] == 0) line[nlocal] = -1; else if (line[nlocal] == 1) line[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[2]); + rmass[nlocal] = force->numeric(FLERR,values[2]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1110,10 +1110,10 @@ void AtomVecLine::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); - double x1 = atof(values[0]); - double y1 = atof(values[1]); - double x2 = atof(values[2]); - double y2 = atof(values[3]); + double x1 = force->numeric(FLERR,values[0]); + double y1 = force->numeric(FLERR,values[1]); + double x2 = force->numeric(FLERR,values[2]); + double y2 = force->numeric(FLERR,values[3]); double dx = x2 - x1; double dy = y2 - y1; double length = sqrt(dx*dx + dy*dy); @@ -1150,12 +1150,12 @@ void AtomVecLine::data_atom_bonus(int m, char **values) void AtomVecLine::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - omega[m][0] = atof(values[3]); - omega[m][1] = atof(values[4]); - omega[m][2] = atof(values[5]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + omega[m][0] = force->numeric(FLERR,values[3]); + omega[m][1] = force->numeric(FLERR,values[4]); + omega[m][2] = force->numeric(FLERR,values[5]); } /* ---------------------------------------------------------------------- @@ -1164,9 +1164,9 @@ void AtomVecLine::data_vel(int m, char **values) int AtomVecLine::data_vel_hybrid(int m, char **values) { - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); + omega[m][0] = force->numeric(FLERR,values[0]); + omega[m][1] = force->numeric(FLERR,values[1]); + omega[m][2] = force->numeric(FLERR,values[2]); return 3; } diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index dec98e5200..705b7411e7 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -965,15 +965,15 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); + type[nlocal] = force->inumeric(FLERR,values[1]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - radius[nlocal] = 0.5 * atof(values[2]); + radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[3]); + double density = force->numeric(FLERR,values[3]); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1006,11 +1006,11 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSphere::data_atom_hybrid(int nlocal, char **values) { - radius[nlocal] = 0.5 * atof(values[0]); + radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = atof(values[1]); + double density = force->numeric(FLERR,values[1]); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1028,12 +1028,12 @@ int AtomVecSphere::data_atom_hybrid(int nlocal, char **values) void AtomVecSphere::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - omega[m][0] = atof(values[3]); - omega[m][1] = atof(values[4]); - omega[m][2] = atof(values[5]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + omega[m][0] = force->numeric(FLERR,values[3]); + omega[m][1] = force->numeric(FLERR,values[4]); + omega[m][2] = force->numeric(FLERR,values[5]); } /* ---------------------------------------------------------------------- @@ -1042,9 +1042,9 @@ void AtomVecSphere::data_vel(int m, char **values) int AtomVecSphere::data_vel_hybrid(int m, char **values) { - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); + omega[m][0] = force->numeric(FLERR,values[0]); + omega[m][1] = force->numeric(FLERR,values[1]); + omega[m][2] = force->numeric(FLERR,values[2]); return 3; } diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 8fbe0a92dc..9f4557b63d 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1436,16 +1436,16 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = atoi(values[2]); + type[nlocal] = force->inumeric(FLERR,values[2]); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - tri[nlocal] = atoi(values[3]); + tri[nlocal] = force->inumeric(FLERR,values[3]); if (tri[nlocal] == 0) tri[nlocal] = -1; else if (tri[nlocal] == 1) tri[nlocal] = 0; else error->one(FLERR,"Invalid triflag in Atoms section of data file"); - rmass[nlocal] = atof(values[4]); + rmass[nlocal] = force->numeric(FLERR,values[4]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1484,12 +1484,12 @@ int AtomVecTri::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - tri[nlocal] = atoi(values[1]); + tri[nlocal] = force->inumeric(FLERR,values[1]); if (tri[nlocal] == 0) tri[nlocal] = -1; else if (tri[nlocal] == 1) tri[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = atof(values[2]); + rmass[nlocal] = force->numeric(FLERR,values[2]); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1513,15 +1513,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); double c1[3],c2[3],c3[3]; - c1[0] = atof(values[0]); - c1[1] = atof(values[1]); - c1[2] = atof(values[2]); - c2[0] = atof(values[3]); - c2[1] = atof(values[4]); - c2[2] = atof(values[5]); - c3[0] = atof(values[6]); - c3[1] = atof(values[7]); - c3[2] = atof(values[8]); + c1[0] = force->numeric(FLERR,values[0]); + c1[1] = force->numeric(FLERR,values[1]); + c1[2] = force->numeric(FLERR,values[2]); + c2[0] = force->numeric(FLERR,values[3]); + c2[1] = force->numeric(FLERR,values[4]); + c2[2] = force->numeric(FLERR,values[5]); + c3[0] = force->numeric(FLERR,values[6]); + c3[1] = force->numeric(FLERR,values[7]); + c3[2] = force->numeric(FLERR,values[8]); // check for duplicate points @@ -1641,15 +1641,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values) void AtomVecTri::data_vel(int m, char **values) { - v[m][0] = atof(values[0]); - v[m][1] = atof(values[1]); - v[m][2] = atof(values[2]); - omega[m][0] = atof(values[3]); - omega[m][1] = atof(values[4]); - omega[m][2] = atof(values[5]); - angmom[m][0] = atof(values[6]); - angmom[m][1] = atof(values[7]); - angmom[m][2] = atof(values[8]); + v[m][0] = force->numeric(FLERR,values[0]); + v[m][1] = force->numeric(FLERR,values[1]); + v[m][2] = force->numeric(FLERR,values[2]); + omega[m][0] = force->numeric(FLERR,values[3]); + omega[m][1] = force->numeric(FLERR,values[4]); + omega[m][2] = force->numeric(FLERR,values[5]); + angmom[m][0] = force->numeric(FLERR,values[6]); + angmom[m][1] = force->numeric(FLERR,values[7]); + angmom[m][2] = force->numeric(FLERR,values[8]); } /* ---------------------------------------------------------------------- @@ -1658,12 +1658,12 @@ void AtomVecTri::data_vel(int m, char **values) int AtomVecTri::data_vel_hybrid(int m, char **values) { - omega[m][0] = atof(values[0]); - omega[m][1] = atof(values[1]); - omega[m][2] = atof(values[2]); - angmom[m][0] = atof(values[3]); - angmom[m][1] = atof(values[4]); - angmom[m][2] = atof(values[5]); + omega[m][0] = force->numeric(FLERR,values[0]); + omega[m][1] = force->numeric(FLERR,values[1]); + omega[m][2] = force->numeric(FLERR,values[2]); + angmom[m][0] = force->numeric(FLERR,values[3]); + angmom[m][1] = force->numeric(FLERR,values[4]); + angmom[m][2] = force->numeric(FLERR,values[5]); return 6; } From b469ff6791c2d35a417696f6a0cc4df4bac8a082 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 7 Jul 2019 16:06:30 -0400 Subject: [PATCH 12/49] need to include 'force.h' header for conversion functions --- src/DIPOLE/atom_vec_dipole.cpp | 1 + src/KOKKOS/atom_vec_angle_kokkos.cpp | 1 + src/KOKKOS/atom_vec_atomic_kokkos.cpp | 1 + src/KOKKOS/atom_vec_bond_kokkos.cpp | 1 + src/KOKKOS/atom_vec_charge_kokkos.cpp | 1 + src/KOKKOS/atom_vec_dpd_kokkos.cpp | 1 + src/KOKKOS/atom_vec_full_kokkos.cpp | 1 + src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 1 + src/KOKKOS/atom_vec_molecular_kokkos.cpp | 1 + src/MOLECULE/atom_vec_angle.cpp | 1 + src/MOLECULE/atom_vec_bond.cpp | 1 + src/MOLECULE/atom_vec_full.cpp | 1 + src/MOLECULE/atom_vec_molecular.cpp | 1 + src/MOLECULE/atom_vec_template.cpp | 1 + src/PERI/atom_vec_peri.cpp | 1 + src/SPIN/atom_vec_spin.cpp | 1 + src/USER-DPD/atom_vec_dpd.cpp | 1 + src/USER-MESO/atom_vec_edpd.cpp | 1 + src/USER-MESO/atom_vec_mdpd.cpp | 1 + src/USER-SPH/atom_vec_meso.cpp | 1 + src/atom_vec_atomic.cpp | 1 + src/atom_vec_charge.cpp | 1 + src/atom_vec_hybrid.cpp | 1 + 23 files changed, 23 insertions(+) diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index c6f8fbb432..b469327c80 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -17,6 +17,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index 36fa47c712..b6cf8ba2b2 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index 61703d1cc8..b0cf4e483a 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index bbf9f58b58..bac06e7845 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index be267d8b16..44f9a44052 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index ffbfc75a93..d3c3e71331 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index 1974c12ebb..c10402de8c 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_kokkos.h" #include "comm_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "atom_masks.h" diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 88dbdd068a..4c3de20a49 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -16,6 +16,7 @@ #include "atom_vec_hybrid_kokkos.h" #include "atom_kokkos.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory_kokkos.h" diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index 060228f37e..0616b3dfe0 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -18,6 +18,7 @@ #include "domain.h" #include "modify.h" #include "fix.h" +#include "force.h" #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 338ac2879e..594a039463 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 96797bcd55..12eafbc6ce 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index bfd1864d6e..4cad70f782 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 7e4d4fadad..dfd833d1c8 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index c856684330..2498010888 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -16,6 +16,7 @@ #include "atom_vec_template.h" #include "atom.h" #include "molecule.h" +#include "force.h" #include "comm.h" #include "domain.h" #include "modify.h" diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index a8a94b86c9..9b262477a6 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -22,6 +22,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "citeme.h" diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 1d82114fe8..ba33372542 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -32,6 +32,7 @@ #include "domain.h" #include "error.h" #include "fix.h" +#include "force.h" #include "memory.h" #include "modify.h" diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index c67034baf2..776de845ab 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -20,6 +20,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp index b55573e409..25049ce003 100644 --- a/src/USER-MESO/atom_vec_edpd.cpp +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "update.h" diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp index 47082a3b82..9952182851 100644 --- a/src/USER-MESO/atom_vec_mdpd.cpp +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -17,6 +17,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "update.h" diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index 144eaa2433..763ce5af5a 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -17,6 +17,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 0f391baae9..2f01424d9d 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index a6fd5962ca..03ef95a2e4 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -16,6 +16,7 @@ #include "atom.h" #include "comm.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index cf99a90632..94391ec9f3 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -16,6 +16,7 @@ #include "atom_vec_hybrid.h" #include "atom.h" #include "domain.h" +#include "force.h" #include "modify.h" #include "fix.h" #include "memory.h" From 65e281d661190ed8e1255fd31cff4a1d45d7a63d Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sun, 7 Jul 2019 18:00:07 -0600 Subject: [PATCH 13/49] Fixed a few problems with read_dump xyz --- src/read_dump.cpp | 7 +++++-- src/reader.cpp | 10 ++++++++++ src/reader.h | 2 +- 3 files changed, 16 insertions(+), 3 deletions(-) diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 395f4c8edd..1a0a746c07 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -507,7 +507,10 @@ void ReadDump::header(int fieldinfo) yhi = box[1][1]; zlo = box[2][0]; zhi = box[2][1]; - if (triclinic_snap) { + + // value of 1 indicates possible change in tilt factors + + if (triclinic_snap == 1) { xy = box[0][2]; xz = box[1][2]; yz = box[2][2]; @@ -546,7 +549,7 @@ void ReadDump::header(int fieldinfo) error->one(FLERR,"Read_dump triclinic status does not match simulation"); } - // error check on requested fields exisiting in dump file + // error check on requested fields existing in dump file if (fieldflag < 0) error->one(FLERR,"Read_dump field not found in dump file"); diff --git a/src/reader.cpp b/src/reader.cpp index cf344b37b3..5292c9c992 100644 --- a/src/reader.cpp +++ b/src/reader.cpp @@ -75,3 +75,13 @@ void Reader::close_file() else fclose(fp); fp = NULL; } + +/* ---------------------------------------------------------------------- + detect unused arguments +------------------------------------------------------------------------- */ + +void Reader::settings(int narg, char** /*args*/) +{ + if (narg > 0) + error->all(FLERR,"Illegal read_dump command"); +} diff --git a/src/reader.h b/src/reader.h index 8f36bf622a..08b0010b81 100644 --- a/src/reader.h +++ b/src/reader.h @@ -25,7 +25,7 @@ class Reader : protected Pointers { Reader(class LAMMPS *); virtual ~Reader() {} - virtual void settings(int, char**) {}; + virtual void settings(int, char**); virtual int read_time(bigint &) = 0; virtual void skip() = 0; From cfaa53729697d88ecf1c5bb7453306b887823f5a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 8 Jul 2019 17:40:30 -0400 Subject: [PATCH 14/49] use alternate implementation of numeric conversion functions these new functions allow to choose between aborting with Error::one() and exiting with Error::all(). in the long run those should replace all of the functions in Force. --- src/DIPOLE/atom_vec_dipole.cpp | 19 +-- src/KOKKOS/atom_vec_angle_kokkos.cpp | 9 +- src/KOKKOS/atom_vec_atomic_kokkos.cpp | 5 +- src/KOKKOS/atom_vec_bond_kokkos.cpp | 9 +- src/KOKKOS/atom_vec_charge_kokkos.cpp | 9 +- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 7 +- src/KOKKOS/atom_vec_full_kokkos.cpp | 13 +- src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 9 +- src/KOKKOS/atom_vec_molecular_kokkos.cpp | 9 +- src/KOKKOS/atom_vec_sphere_kokkos.cpp | 29 ++--- src/MOLECULE/atom_vec_angle.cpp | 3 +- src/MOLECULE/atom_vec_bond.cpp | 3 +- src/MOLECULE/atom_vec_full.cpp | 7 +- src/MOLECULE/atom_vec_molecular.cpp | 3 +- src/MOLECULE/atom_vec_template.cpp | 11 +- src/PERI/atom_vec_peri.cpp | 11 +- src/SPIN/atom_vec_spin.cpp | 19 +-- src/USER-AWPMD/atom_vec_wavepacket.cpp | 37 +++--- src/USER-DPD/atom_vec_dpd.cpp | 7 +- src/USER-EFF/atom_vec_electron.cpp | 25 ++-- src/USER-MESO/atom_vec_edpd.cpp | 7 +- src/USER-MESO/atom_vec_mdpd.cpp | 7 +- src/USER-MESO/atom_vec_tdpd.cpp | 3 +- src/USER-SMD/atom_vec_smd.cpp | 29 ++--- src/USER-SPH/atom_vec_meso.cpp | 15 +-- src/atom_vec.cpp | 7 +- src/atom_vec_atomic.cpp | 3 +- src/atom_vec_body.cpp | 28 ++--- src/atom_vec_charge.cpp | 7 +- src/atom_vec_ellipsoid.cpp | 43 +++---- src/atom_vec_hybrid.cpp | 9 +- src/atom_vec_line.cpp | 37 +++--- src/atom_vec_sphere.cpp | 29 ++--- src/atom_vec_tri.cpp | 59 +++++----- src/utils.cpp | 144 +++++++++++++++++++++++ src/utils.h | 56 ++++++++- 36 files changed, 479 insertions(+), 248 deletions(-) diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index b469327c80..47fff1d4c5 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -22,6 +22,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -781,19 +782,19 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = force->numeric(FLERR,values[2]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; x[nlocal][2] = coord[2]; - mu[nlocal][0] = force->numeric(FLERR,values[6]); - mu[nlocal][1] = force->numeric(FLERR,values[7]); - mu[nlocal][2] = force->numeric(FLERR,values[8]); + mu[nlocal][0] = utils::numeric(FLERR,values[6],true,lmp); + mu[nlocal][1] = utils::numeric(FLERR,values[7],true,lmp); + mu[nlocal][2] = utils::numeric(FLERR,values[8],true,lmp); mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] + mu[nlocal][1]*mu[nlocal][1] + mu[nlocal][2]*mu[nlocal][2]); @@ -815,10 +816,10 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecDipole::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = force->numeric(FLERR,values[0]); - mu[nlocal][0] = force->numeric(FLERR,values[1]); - mu[nlocal][1] = force->numeric(FLERR,values[2]); - mu[nlocal][2] = force->numeric(FLERR,values[3]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + mu[nlocal][0] = utils::numeric(FLERR,values[1],true,lmp); + mu[nlocal][1] = utils::numeric(FLERR,values[2],true,lmp); + mu[nlocal][2] = utils::numeric(FLERR,values[3],true,lmp); mu[nlocal][3] = sqrt(mu[nlocal][0]*mu[nlocal][0] + mu[nlocal][1]*mu[nlocal][1] + mu[nlocal][2]*mu[nlocal][2]); diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp index b6cf8ba2b2..06358289b6 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.cpp +++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp @@ -22,6 +22,7 @@ #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1633,9 +1634,9 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = force->inumeric(FLERR,values[0]); - h_molecule(nlocal) = force->inumeric(FLERR,values[1]); - h_type(nlocal) = force->inumeric(FLERR,values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1662,7 +1663,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecAngleKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = force->inumeric(FLERR,values[0]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; return 1; diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp index b0cf4e483a..6e530bdbe9 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp +++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp @@ -22,6 +22,7 @@ #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -824,8 +825,8 @@ void AtomVecAtomicKokkos::data_atom(double *coord, tagint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = force->inumeric(FLERR,values[0]); - h_type[nlocal] = force->inumeric(FLERR,values[1]); + h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp index bac06e7845..3195ea0876 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.cpp +++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp @@ -22,6 +22,7 @@ #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1059,9 +1060,9 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = force->inumeric(FLERR,values[0]); - h_molecule(nlocal) = force->inumeric(FLERR,values[1]); - h_type(nlocal) = force->inumeric(FLERR,values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1087,7 +1088,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecBondKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = force->inumeric(FLERR,values[0]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); h_num_bond(nlocal) = 0; return 1; } diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp index 44f9a44052..77d0c1dae3 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.cpp +++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp @@ -22,6 +22,7 @@ #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -960,12 +961,12 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = force->inumeric(FLERR,values[0]); - h_type[nlocal] = force->inumeric(FLERR,values[1]); + h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_q[nlocal] = force->numeric(FLERR,values[2]); + h_q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); h_x(nlocal,0) = coord[0]; h_x(nlocal,1) = coord[1]; @@ -989,7 +990,7 @@ void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecChargeKokkos::data_atom_hybrid(int nlocal, char **values) { - h_q[nlocal] = force->numeric(FLERR,values[0]); + h_q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index d3c3e71331..93ca976892 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -22,6 +22,7 @@ #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1724,11 +1725,11 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, if (nlocal == nmax) grow(0); h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = force->inumeric(FLERR,values[1]); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_dpdTheta[nlocal] = force->numeric(FLERR,values[2]); + h_dpdTheta[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (h_dpdTheta[nlocal] <= 0) error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); @@ -1762,7 +1763,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) { - h_dpdTheta(nlocal) = force->numeric(FLERR,values[0]); + h_dpdTheta(nlocal) = utils::numeric(FLERR,values[0],true,lmp); atomKK->modified(Host,DPDTHETA_MASK); diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp index c10402de8c..19443b231f 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.cpp +++ b/src/KOKKOS/atom_vec_full_kokkos.cpp @@ -22,6 +22,7 @@ #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1488,13 +1489,13 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = force->inumeric(FLERR,values[0]); - h_molecule(nlocal) = force->inumeric(FLERR,values[1]); - h_type(nlocal) = force->inumeric(FLERR,values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - h_q(nlocal) = force->numeric(FLERR,values[3]); + h_q(nlocal) = utils::numeric(FLERR,values[3],true,lmp); h_x(nlocal,0) = coord[0]; h_x(nlocal,1) = coord[1]; @@ -1521,8 +1522,8 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecFullKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = force->inumeric(FLERR,values[0]); - h_q(nlocal) = force->numeric(FLERR,values[1]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_q(nlocal) = utils::numeric(FLERR,values[1],true,lmp); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; h_num_dihedral(nlocal) = 0; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 4c3de20a49..54dd89bfb3 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -22,6 +22,7 @@ #include "memory_kokkos.h" #include "error.h" #include "atom_masks.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -976,7 +977,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val if (nlocal == nmax) grow(0); h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = force->inumeric(FLERR,values[1]); + h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); @@ -1020,9 +1021,9 @@ void AtomVecHybridKokkos::data_vel(int m, char **values) { atomKK->sync(Host,V_MASK); - h_v(m,0) = force->numeric(FLERR,values[0]); - h_v(m,1) = force->numeric(FLERR,values[1]); - h_v(m,2) = force->numeric(FLERR,values[2]); + h_v(m,0) = utils::numeric(FLERR,values[0],true,lmp); + h_v(m,1) = utils::numeric(FLERR,values[1],true,lmp); + h_v(m,2) = utils::numeric(FLERR,values[2],true,lmp); atomKK->modified(Host,V_MASK); diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp index 0616b3dfe0..9871b1247a 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp +++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp @@ -22,6 +22,7 @@ #include "atom_masks.h" #include "memory_kokkos.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -1892,9 +1893,9 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); atomKK->modified(Host,ALL_MASK); - h_tag(nlocal) = force->inumeric(FLERR,values[0]); - h_molecule(nlocal) = force->inumeric(FLERR,values[1]); - h_type(nlocal) = force->inumeric(FLERR,values[2]); + h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); + h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp); + h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp); if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1923,7 +1924,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp, int AtomVecMolecularKokkos::data_atom_hybrid(int nlocal, char **values) { - h_molecule(nlocal) = force->inumeric(FLERR,values[0]); + h_molecule(nlocal) = utils::inumeric(FLERR,values[0],true,lmp); h_num_bond(nlocal) = 0; h_num_angle(nlocal) = 0; h_num_dihedral(nlocal) = 0; diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index 57dc7ef43d..bc72bcbf5e 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -27,6 +27,7 @@ #include "memory.h" #include "error.h" #include "memory_kokkos.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -2549,15 +2550,15 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[2],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = force->numeric(FLERR,values[3]); + double density = utils::numeric(FLERR,values[3],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -2592,11 +2593,11 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values) { - radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[0],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = force->numeric(FLERR,values[1]); + double density = utils::numeric(FLERR,values[1],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -2618,12 +2619,12 @@ int AtomVecSphereKokkos::data_atom_hybrid(int nlocal, char **values) void AtomVecSphereKokkos::data_vel(int m, char **values) { atomKK->sync(Host,V_MASK|OMEGA_MASK); - h_v(m,0) = force->numeric(FLERR,values[0]); - h_v(m,1) = force->numeric(FLERR,values[1]); - h_v(m,2) = force->numeric(FLERR,values[2]); - h_omega(m,0) = force->numeric(FLERR,values[3]); - h_omega(m,1) = force->numeric(FLERR,values[4]); - h_omega(m,2) = force->numeric(FLERR,values[5]); + h_v(m,0) = utils::numeric(FLERR,values[0],true,lmp); + h_v(m,1) = utils::numeric(FLERR,values[1],true,lmp); + h_v(m,2) = utils::numeric(FLERR,values[2],true,lmp); + h_omega(m,0) = utils::numeric(FLERR,values[3],true,lmp); + h_omega(m,1) = utils::numeric(FLERR,values[4],true,lmp); + h_omega(m,2) = utils::numeric(FLERR,values[5],true,lmp); atomKK->modified(Host,V_MASK|OMEGA_MASK); } @@ -2634,9 +2635,9 @@ void AtomVecSphereKokkos::data_vel(int m, char **values) int AtomVecSphereKokkos::data_vel_hybrid(int m, char **values) { atomKK->sync(Host,OMEGA_MASK); - omega[m][0] = force->numeric(FLERR,values[0]); - omega[m][1] = force->numeric(FLERR,values[1]); - omega[m][2] = force->numeric(FLERR,values[2]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); atomKK->modified(Host,OMEGA_MASK); return 3; } diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 594a039463..87220bfad6 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -21,6 +21,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -794,7 +795,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = force->inumeric(FLERR,values[2]); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 12eafbc6ce..6f0c63529b 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -21,6 +21,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -740,7 +741,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = force->inumeric(FLERR,values[2]); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index 4cad70f782..0cb95254e3 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -21,6 +21,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -943,11 +944,11 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = force->inumeric(FLERR,values[2]); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = force->numeric(FLERR,values[3]); + q[nlocal] = utils::numeric(FLERR,values[3],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -975,7 +976,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecFull::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - q[nlocal] = force->numeric(FLERR,values[1]); + q[nlocal] = utils::numeric(FLERR,values[1],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index dfd833d1c8..28766fa67d 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -21,6 +21,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -927,7 +928,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = force->inumeric(FLERR,values[2]); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index 2498010888..f7cf5f96db 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -23,6 +23,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -746,8 +747,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) error->one(FLERR,"Invalid atom ID in Atoms section of data file"); molecule[nlocal] = ATOTAGINT(values[1]); - molindex[nlocal] = force->inumeric(FLERR,values[2]) - 1; - molatom[nlocal] = force->inumeric(FLERR,values[3]) - 1; + molindex[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; + molatom[nlocal] = utils::inumeric(FLERR,values[3],true,lmp) - 1; if (molindex[nlocal] < 0 || molindex[nlocal] >= nset) error->one(FLERR,"Invalid template index in Atoms section of data file"); @@ -755,7 +756,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) molatom[nlocal] >= onemols[molindex[nlocal]]->natoms) error->one(FLERR,"Invalid template atom in Atoms section of data file"); - type[nlocal] = force->inumeric(FLERR,values[4]); + type[nlocal] = utils::inumeric(FLERR,values[4],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -781,8 +782,8 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - molindex[nlocal] = force->inumeric(FLERR,values[1]) - 1; - molatom[nlocal] = force->inumeric(FLERR,values[2]) - 1; + molindex[nlocal] = utils::inumeric(FLERR,values[1],true,lmp) - 1; + molatom[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; return 3; } diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 9b262477a6..25a0b8a933 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -28,6 +28,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -793,12 +794,12 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - vfrac[nlocal] = force->numeric(FLERR,values[2]); - rmass[nlocal] = force->numeric(FLERR,values[3]); + vfrac[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value"); x[nlocal][0] = coord[0]; @@ -827,8 +828,8 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecPeri::data_atom_hybrid(int nlocal, char **values) { - vfrac[nlocal] = force->numeric(FLERR,values[0]); - rmass[nlocal] = force->numeric(FLERR,values[1]); + vfrac[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid mass value"); s0[nlocal] = DBL_MAX; diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index ba33372542..63c55759be 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -35,6 +35,7 @@ #include "force.h" #include "memory.h" #include "modify.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -813,7 +814,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -821,10 +822,10 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) x[nlocal][1] = coord[1]; x[nlocal][2] = coord[2]; - sp[nlocal][3] = force->numeric(FLERR,values[2]); - sp[nlocal][0] = force->numeric(FLERR,values[6]); - sp[nlocal][1] = force->numeric(FLERR,values[7]); - sp[nlocal][2] = force->numeric(FLERR,values[8]); + sp[nlocal][3] = utils::numeric(FLERR,values[2],true,lmp); + sp[nlocal][0] = utils::numeric(FLERR,values[6],true,lmp); + sp[nlocal][1] = utils::numeric(FLERR,values[7],true,lmp); + sp[nlocal][2] = utils::numeric(FLERR,values[8],true,lmp); double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + sp[nlocal][1]*sp[nlocal][1] + sp[nlocal][2]*sp[nlocal][2]); @@ -850,16 +851,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) { - sp[nlocal][0] = force->numeric(FLERR,values[0]); - sp[nlocal][1] = force->numeric(FLERR,values[1]); - sp[nlocal][2] = force->numeric(FLERR,values[2]); + sp[nlocal][0] = utils::numeric(FLERR,values[0],true,lmp); + sp[nlocal][1] = utils::numeric(FLERR,values[1],true,lmp); + sp[nlocal][2] = utils::numeric(FLERR,values[2],true,lmp); double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + sp[nlocal][1]*sp[nlocal][1] + sp[nlocal][2]*sp[nlocal][2]); sp[nlocal][0] *= inorm; sp[nlocal][1] *= inorm; sp[nlocal][2] *= inorm; - sp[nlocal][3] = force->numeric(FLERR,values[3]); + sp[nlocal][3] = utils::numeric(FLERR,values[3],true,lmp); return 4; } diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index 912544c860..67eaf94551 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -27,6 +27,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -916,19 +917,19 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = force->numeric(FLERR,values[2]); - spin[nlocal] = force->inumeric(FLERR,values[3]); - eradius[nlocal] = force->numeric(FLERR,values[4]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); + eradius[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); - etag[nlocal] = force->inumeric(FLERR,values[5]); - cs[2*nlocal] = force->inumeric(FLERR,values[6]); - cs[2*nlocal+1] = force->numeric(FLERR,values[7]); + etag[nlocal] = utils::inumeric(FLERR,values[5],true,lmp); + cs[2*nlocal] = utils::inumeric(FLERR,values[6],true,lmp); + cs[2*nlocal+1] = utils::numeric(FLERR,values[7],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -952,15 +953,15 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = force->numeric(FLERR,values[0]); - spin[nlocal] = force->inumeric(FLERR,values[1]); - eradius[nlocal] = force->numeric(FLERR,values[2]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); + eradius[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); - etag[nlocal] = force->inumeric(FLERR,values[3]); - cs[2*nlocal] = force->inumeric(FLERR,values[4]); - cs[2*nlocal+1] = force->numeric(FLERR,values[5]); + etag[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); + cs[2*nlocal] = utils::inumeric(FLERR,values[4],true,lmp); + cs[2*nlocal+1] = utils::numeric(FLERR,values[5],true,lmp); v[nlocal][0] = 0.0; v[nlocal][1] = 0.0; @@ -976,10 +977,10 @@ int AtomVecWavepacket::data_atom_hybrid(int nlocal, char **values) void AtomVecWavepacket::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - ervel[m] = force->numeric(FLERR,values[3]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + ervel[m] = utils::numeric(FLERR,values[3],true,lmp); } /* ---------------------------------------------------------------------- @@ -988,7 +989,7 @@ void AtomVecWavepacket::data_vel(int m, char **values) int AtomVecWavepacket::data_vel_hybrid(int m, char **values) { - ervel[m] = force->numeric(FLERR,values[0]); + ervel[m] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index 776de845ab..2aef55ff9f 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -25,6 +25,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -815,11 +816,11 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - dpdTheta[nlocal] = force->numeric(FLERR,values[2]); + dpdTheta[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (dpdTheta[nlocal] <= 0) error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); @@ -851,7 +852,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) int AtomVecDPD::data_atom_hybrid(int nlocal, char **values) { - dpdTheta[nlocal] = force->numeric(FLERR,values[0]); + dpdTheta[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index 2cf04e189a..e62519d223 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -28,6 +28,7 @@ #include "citeme.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -799,15 +800,15 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = force->numeric(FLERR,values[2]); - spin[nlocal] = force->inumeric(FLERR,values[3]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); if (spin[nlocal] == 3) atom->ecp_flag = 1; - eradius[nlocal] = force->numeric(FLERR,values[4]); + eradius[nlocal] = utils::numeric(FLERR,values[4],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -831,9 +832,9 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecElectron::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = force->numeric(FLERR,values[0]); - spin[nlocal] = force->inumeric(FLERR,values[1]); - eradius[nlocal] = force->numeric(FLERR,values[2]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + spin[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); + eradius[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (eradius[nlocal] < 0.0) error->one(FLERR,"Invalid eradius in Atoms section of data file"); @@ -851,10 +852,10 @@ int AtomVecElectron::data_atom_hybrid(int nlocal, char **values) void AtomVecElectron::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - ervel[m] = force->numeric(FLERR,values[3]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + ervel[m] = utils::numeric(FLERR,values[3],true,lmp); } /* ---------------------------------------------------------------------- @@ -863,7 +864,7 @@ void AtomVecElectron::data_vel(int m, char **values) int AtomVecElectron::data_vel_hybrid(int m, char **values) { - ervel[m] = force->numeric(FLERR,values[0]); + ervel[m] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp index 25049ce003..ff8515abc6 100644 --- a/src/USER-MESO/atom_vec_edpd.cpp +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -22,6 +22,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -760,12 +761,12 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - edpd_temp[nlocal] = force->numeric(FLERR,values[2]); - edpd_cv[nlocal] = force->numeric(FLERR,values[3]); + edpd_temp[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + edpd_cv[nlocal] = utils::numeric(FLERR,values[3],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp index 9952182851..965891a283 100644 --- a/src/USER-MESO/atom_vec_mdpd.cpp +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -23,6 +23,7 @@ #include "update.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -799,7 +800,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -818,7 +819,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { vest[nlocal][1] = 0.0; vest[nlocal][2] = 0.0; - rho[nlocal] = force->numeric(FLERR,values[2]); + rho[nlocal] = utils::numeric(FLERR,values[2],true,lmp); drho[nlocal] = 0.0; atom->nlocal++; @@ -831,7 +832,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values) { - rho[nlocal] = force->numeric(FLERR,values[0]); + rho[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 3; } diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp index 261bef1795..def0a8ad7b 100644 --- a/src/USER-MESO/atom_vec_tdpd.cpp +++ b/src/USER-MESO/atom_vec_tdpd.cpp @@ -24,6 +24,7 @@ #include "memory.h" #include "error.h" #include "input.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -792,7 +793,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index fb2b1ccc69..278652bf43 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -36,6 +36,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1029,7 +1030,7 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) { tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR, "Invalid atom type in Atoms section of data file"); @@ -1037,27 +1038,27 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) { if (molecule[nlocal] <= 0) error->one(FLERR, "Invalid molecule in Atoms section of data file"); - vfrac[nlocal] = force->numeric(FLERR,values[3]); + vfrac[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (vfrac[nlocal] < 0.0) error->one(FLERR, "Invalid volume in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[4]); + rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (rmass[nlocal] == 0.0) error->one(FLERR, "Invalid mass in Atoms section of data file"); - radius[nlocal] = force->numeric(FLERR,values[5]); + radius[nlocal] = utils::numeric(FLERR,values[5],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR, "Invalid radius in Atoms section of data file"); - contact_radius[nlocal] = force->numeric(FLERR,values[6]); + contact_radius[nlocal] = utils::numeric(FLERR,values[6],true,lmp); if (contact_radius[nlocal] < 0.0) error->one(FLERR, "Invalid contact radius in Atoms section of data file"); e[nlocal] = 0.0; - x0[nlocal][0] = force->numeric(FLERR,values[7]); - x0[nlocal][1] = force->numeric(FLERR,values[8]); - x0[nlocal][2] = force->numeric(FLERR,values[9]); + x0[nlocal][0] = utils::numeric(FLERR,values[7],true,lmp); + x0[nlocal][1] = utils::numeric(FLERR,values[8],true,lmp); + x0[nlocal][2] = utils::numeric(FLERR,values[9],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -1108,12 +1109,12 @@ int AtomVecSMD::data_atom_hybrid(int /*nlocal*/, char **/*values*/) { ------------------------------------------------------------------------- */ void AtomVecSMD::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - vest[m][0] = force->numeric(FLERR,values[0]); - vest[m][1] = force->numeric(FLERR,values[1]); - vest[m][2] = force->numeric(FLERR,values[2]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + vest[m][0] = utils::numeric(FLERR,values[0],true,lmp); + vest[m][1] = utils::numeric(FLERR,values[1],true,lmp); + vest[m][2] = utils::numeric(FLERR,values[2],true,lmp); } /* ---------------------------------------------------------------------- diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index 763ce5af5a..0960141ae2 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -22,6 +22,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -844,13 +845,13 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rho[nlocal] = force->numeric(FLERR,values[2]); - e[nlocal] = force->numeric(FLERR,values[3]); - cv[nlocal] = force->numeric(FLERR,values[4]); + rho[nlocal] = utils::numeric(FLERR,values[2],true,lmp); + e[nlocal] = utils::numeric(FLERR,values[3],true,lmp); + cv[nlocal] = utils::numeric(FLERR,values[4],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -882,9 +883,9 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { int AtomVecMeso::data_atom_hybrid(int nlocal, char **values) { - rho[nlocal] = force->numeric(FLERR,values[0]); - e[nlocal] = force->numeric(FLERR,values[1]); - cv[nlocal] = force->numeric(FLERR,values[2]); + rho[nlocal] = utils::numeric(FLERR,values[0],true,lmp); + e[nlocal] = utils::numeric(FLERR,values[1],true,lmp); + cv[nlocal] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 33caea05a2..d4bea15d0b 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -18,6 +18,7 @@ #include "force.h" #include "domain.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -113,9 +114,9 @@ int AtomVec::grow_nmax_bonus(int nmax_bonus) void AtomVec::data_vel(int m, char **values) { double **v = atom->v; - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); } /* ---------------------------------------------------------------------- diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 2f01424d9d..0574db1d8e 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -21,6 +21,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -613,7 +614,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index f54605fbb0..4b22933881 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1280,16 +1280,16 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - body[nlocal] = force->inumeric(FLERR,values[2]); + body[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (body[nlocal] == 0) body[nlocal] = -1; else if (body[nlocal] == 1) body[nlocal] = 0; else error->one(FLERR,"Invalid bodyflag in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[3]); + rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1318,12 +1318,12 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecBody::data_atom_hybrid(int nlocal, char **values) { - body[nlocal] = force->inumeric(FLERR,values[0]); + body[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); if (body[nlocal] == 0) body[nlocal] = -1; else if (body[nlocal] == 1) body[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[1]); + rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1350,12 +1350,12 @@ void AtomVecBody::data_body(int m, int ninteger, int ndouble, void AtomVecBody::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - angmom[m][0] = force->numeric(FLERR,values[3]); - angmom[m][1] = force->numeric(FLERR,values[4]); - angmom[m][2] = force->numeric(FLERR,values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1364,9 +1364,9 @@ void AtomVecBody::data_vel(int m, char **values) int AtomVecBody::data_vel_hybrid(int m, char **values) { - angmom[m][0] = force->numeric(FLERR,values[0]); - angmom[m][1] = force->numeric(FLERR,values[1]); - angmom[m][2] = force->numeric(FLERR,values[2]); + angmom[m][0] = utils::numeric(FLERR,values[0],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[1],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 03ef95a2e4..1a78ba0e2d 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -21,6 +21,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -664,11 +665,11 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - q[nlocal] = force->numeric(FLERR,values[2]); + q[nlocal] = utils::numeric(FLERR,values[2],true,lmp); x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; @@ -691,7 +692,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecCharge::data_atom_hybrid(int nlocal, char **values) { - q[nlocal] = force->numeric(FLERR,values[0]); + q[nlocal] = utils::numeric(FLERR,values[0],true,lmp); return 1; } diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 1fc713e583..0b94359c55 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -27,6 +27,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1141,16 +1142,16 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - ellipsoid[nlocal] = force->inumeric(FLERR,values[2]); + ellipsoid[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1; else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0; else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[3]); + rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1178,12 +1179,12 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values) { - ellipsoid[nlocal] = force->inumeric(FLERR,values[0]); + ellipsoid[nlocal] = utils::inumeric(FLERR,values[0],true,lmp); if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1; else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[1]); + rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1202,17 +1203,17 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); double *shape = bonus[nlocal_bonus].shape; - shape[0] = 0.5 * force->numeric(FLERR,values[0]); - shape[1] = 0.5 * force->numeric(FLERR,values[1]); - shape[2] = 0.5 * force->numeric(FLERR,values[2]); + shape[0] = 0.5 * utils::numeric(FLERR,values[0],true,lmp); + shape[1] = 0.5 * utils::numeric(FLERR,values[1],true,lmp); + shape[2] = 0.5 * utils::numeric(FLERR,values[2],true,lmp); if (shape[0] <= 0.0 || shape[1] <= 0.0 || shape[2] <= 0.0) error->one(FLERR,"Invalid shape in Ellipsoids section of data file"); double *quat = bonus[nlocal_bonus].quat; - quat[0] = force->numeric(FLERR,values[3]); - quat[1] = force->numeric(FLERR,values[4]); - quat[2] = force->numeric(FLERR,values[5]); - quat[3] = force->numeric(FLERR,values[6]); + quat[0] = utils::numeric(FLERR,values[3],true,lmp); + quat[1] = utils::numeric(FLERR,values[4],true,lmp); + quat[2] = utils::numeric(FLERR,values[5],true,lmp); + quat[3] = utils::numeric(FLERR,values[6],true,lmp); MathExtra::qnormalize(quat); // reset ellipsoid mass @@ -1230,12 +1231,12 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values) void AtomVecEllipsoid::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - angmom[m][0] = force->numeric(FLERR,values[3]); - angmom[m][1] = force->numeric(FLERR,values[4]); - angmom[m][2] = force->numeric(FLERR,values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1244,9 +1245,9 @@ void AtomVecEllipsoid::data_vel(int m, char **values) int AtomVecEllipsoid::data_vel_hybrid(int m, char **values) { - angmom[m][0] = force->numeric(FLERR,values[0]); - angmom[m][1] = force->numeric(FLERR,values[1]); - angmom[m][2] = force->numeric(FLERR,values[2]); + angmom[m][0] = utils::numeric(FLERR,values[0],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[1],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 94391ec9f3..a7816efbed 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -21,6 +21,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -864,7 +865,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -904,9 +905,9 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) void AtomVecHybrid::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); // each sub-style parses sub-style specific values diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index f229297798..6bffc1b0de 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -24,6 +24,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1037,16 +1038,16 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = force->inumeric(FLERR,values[2]); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - line[nlocal] = force->inumeric(FLERR,values[3]); + line[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); if (line[nlocal] == 0) line[nlocal] = -1; else if (line[nlocal] == 1) line[nlocal] = 0; else error->one(FLERR,"Invalid lineflag in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[4]); + rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1082,12 +1083,12 @@ int AtomVecLine::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - line[nlocal] = force->inumeric(FLERR,values[1]); + line[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (line[nlocal] == 0) line[nlocal] = -1; else if (line[nlocal] == 1) line[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[2]); + rmass[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1110,10 +1111,10 @@ void AtomVecLine::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); - double x1 = force->numeric(FLERR,values[0]); - double y1 = force->numeric(FLERR,values[1]); - double x2 = force->numeric(FLERR,values[2]); - double y2 = force->numeric(FLERR,values[3]); + double x1 = utils::numeric(FLERR,values[0],true,lmp); + double y1 = utils::numeric(FLERR,values[1],true,lmp); + double x2 = utils::numeric(FLERR,values[2],true,lmp); + double y2 = utils::numeric(FLERR,values[3],true,lmp); double dx = x2 - x1; double dy = y2 - y1; double length = sqrt(dx*dx + dy*dy); @@ -1150,12 +1151,12 @@ void AtomVecLine::data_atom_bonus(int m, char **values) void AtomVecLine::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - omega[m][0] = force->numeric(FLERR,values[3]); - omega[m][1] = force->numeric(FLERR,values[4]); - omega[m][2] = force->numeric(FLERR,values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + omega[m][0] = utils::numeric(FLERR,values[3],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[4],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1164,9 +1165,9 @@ void AtomVecLine::data_vel(int m, char **values) int AtomVecLine::data_vel_hybrid(int m, char **values) { - omega[m][0] = force->numeric(FLERR,values[0]); - omega[m][1] = force->numeric(FLERR,values[1]); - omega[m][2] = force->numeric(FLERR,values[2]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index 705b7411e7..b37b853c86 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -25,6 +25,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -965,15 +966,15 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = force->inumeric(FLERR,values[1]); + type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - radius[nlocal] = 0.5 * force->numeric(FLERR,values[2]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[2],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = force->numeric(FLERR,values[3]); + double density = utils::numeric(FLERR,values[3],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1006,11 +1007,11 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSphere::data_atom_hybrid(int nlocal, char **values) { - radius[nlocal] = 0.5 * force->numeric(FLERR,values[0]); + radius[nlocal] = 0.5 * utils::numeric(FLERR,values[0],true,lmp); if (radius[nlocal] < 0.0) error->one(FLERR,"Invalid radius in Atoms section of data file"); - double density = force->numeric(FLERR,values[1]); + double density = utils::numeric(FLERR,values[1],true,lmp); if (density <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1028,12 +1029,12 @@ int AtomVecSphere::data_atom_hybrid(int nlocal, char **values) void AtomVecSphere::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - omega[m][0] = force->numeric(FLERR,values[3]); - omega[m][1] = force->numeric(FLERR,values[4]); - omega[m][2] = force->numeric(FLERR,values[5]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + omega[m][0] = utils::numeric(FLERR,values[3],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[4],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[5],true,lmp); } /* ---------------------------------------------------------------------- @@ -1042,9 +1043,9 @@ void AtomVecSphere::data_vel(int m, char **values) int AtomVecSphere::data_vel_hybrid(int m, char **values) { - omega[m][0] = force->numeric(FLERR,values[0]); - omega[m][1] = force->numeric(FLERR,values[1]); - omega[m][2] = force->numeric(FLERR,values[2]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); return 3; } diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 9f4557b63d..4070c6795e 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -25,6 +25,7 @@ #include "math_const.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -1436,16 +1437,16 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) tag[nlocal] = ATOTAGINT(values[0]); molecule[nlocal] = ATOTAGINT(values[1]); - type[nlocal] = force->inumeric(FLERR,values[2]); + type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - tri[nlocal] = force->inumeric(FLERR,values[3]); + tri[nlocal] = utils::inumeric(FLERR,values[3],true,lmp); if (tri[nlocal] == 0) tri[nlocal] = -1; else if (tri[nlocal] == 1) tri[nlocal] = 0; else error->one(FLERR,"Invalid triflag in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[4]); + rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1484,12 +1485,12 @@ int AtomVecTri::data_atom_hybrid(int nlocal, char **values) { molecule[nlocal] = ATOTAGINT(values[0]); - tri[nlocal] = force->inumeric(FLERR,values[1]); + tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (tri[nlocal] == 0) tri[nlocal] = -1; else if (tri[nlocal] == 1) tri[nlocal] = 0; else error->one(FLERR,"Invalid atom type in Atoms section of data file"); - rmass[nlocal] = force->numeric(FLERR,values[2]); + rmass[nlocal] = utils::numeric(FLERR,values[2],true,lmp); if (rmass[nlocal] <= 0.0) error->one(FLERR,"Invalid density in Atoms section of data file"); @@ -1513,15 +1514,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values) if (nlocal_bonus == nmax_bonus) grow_bonus(); double c1[3],c2[3],c3[3]; - c1[0] = force->numeric(FLERR,values[0]); - c1[1] = force->numeric(FLERR,values[1]); - c1[2] = force->numeric(FLERR,values[2]); - c2[0] = force->numeric(FLERR,values[3]); - c2[1] = force->numeric(FLERR,values[4]); - c2[2] = force->numeric(FLERR,values[5]); - c3[0] = force->numeric(FLERR,values[6]); - c3[1] = force->numeric(FLERR,values[7]); - c3[2] = force->numeric(FLERR,values[8]); + c1[0] = utils::numeric(FLERR,values[0],true,lmp); + c1[1] = utils::numeric(FLERR,values[1],true,lmp); + c1[2] = utils::numeric(FLERR,values[2],true,lmp); + c2[0] = utils::numeric(FLERR,values[3],true,lmp); + c2[1] = utils::numeric(FLERR,values[4],true,lmp); + c2[2] = utils::numeric(FLERR,values[5],true,lmp); + c3[0] = utils::numeric(FLERR,values[6],true,lmp); + c3[1] = utils::numeric(FLERR,values[7],true,lmp); + c3[2] = utils::numeric(FLERR,values[8],true,lmp); // check for duplicate points @@ -1641,15 +1642,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values) void AtomVecTri::data_vel(int m, char **values) { - v[m][0] = force->numeric(FLERR,values[0]); - v[m][1] = force->numeric(FLERR,values[1]); - v[m][2] = force->numeric(FLERR,values[2]); - omega[m][0] = force->numeric(FLERR,values[3]); - omega[m][1] = force->numeric(FLERR,values[4]); - omega[m][2] = force->numeric(FLERR,values[5]); - angmom[m][0] = force->numeric(FLERR,values[6]); - angmom[m][1] = force->numeric(FLERR,values[7]); - angmom[m][2] = force->numeric(FLERR,values[8]); + v[m][0] = utils::numeric(FLERR,values[0],true,lmp); + v[m][1] = utils::numeric(FLERR,values[1],true,lmp); + v[m][2] = utils::numeric(FLERR,values[2],true,lmp); + omega[m][0] = utils::numeric(FLERR,values[3],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[4],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[5],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[6],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[7],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[8],true,lmp); } /* ---------------------------------------------------------------------- @@ -1658,12 +1659,12 @@ void AtomVecTri::data_vel(int m, char **values) int AtomVecTri::data_vel_hybrid(int m, char **values) { - omega[m][0] = force->numeric(FLERR,values[0]); - omega[m][1] = force->numeric(FLERR,values[1]); - omega[m][2] = force->numeric(FLERR,values[2]); - angmom[m][0] = force->numeric(FLERR,values[3]); - angmom[m][1] = force->numeric(FLERR,values[4]); - angmom[m][2] = force->numeric(FLERR,values[5]); + omega[m][0] = utils::numeric(FLERR,values[0],true,lmp); + omega[m][1] = utils::numeric(FLERR,values[1],true,lmp); + omega[m][2] = utils::numeric(FLERR,values[2],true,lmp); + angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp); + angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp); + angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp); return 6; } diff --git a/src/utils.cpp b/src/utils.cpp index 8468b22d8c..bbda22f24c 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -141,6 +141,150 @@ std::string utils::check_packages_for_style(std::string style, return errmsg; } + +/* ---------------------------------------------------------------------- + read a floating point value from a string + generate an error if not a legitimate floating point value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +double utils::numeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected floating point parameter instead of" + " NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected floating point parameter instead of" + " NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i])) continue; + if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue; + if (str[i] == 'e' || str[i] == 'E') continue; + std::string msg("Expected floating point parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return atof(str); +} + +/* ---------------------------------------------------------------------- + read an integer value from a string + generate an error if not a legitimate integer value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +int utils::inumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; + std::string msg("Expected integer parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return atoi(str); +} + +/* ---------------------------------------------------------------------- + read a big integer value from a string + generate an error if not a legitimate integer value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +bigint utils::bnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; + std::string msg("Expected integer parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return ATOBIGINT(str); +} + +/* ---------------------------------------------------------------------- + read a tag integer value from a string + generate an error if not a legitimate integer value + called by various commands to check validity of their arguments +------------------------------------------------------------------------- */ + +tagint utils::tnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp) +{ + int n = 0; + + if (str) n = strlen(str); + if (n == 0) { + if (do_abort) + lmp->error->one(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + else + lmp->error->all(file,line,"Expected integer parameter instead of " + "NULL or empty string in input script or data file"); + } + + for (int i = 0; i < n; i++) { + if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; + std::string msg("Expected integer parameter instead of '"); + msg += str; + msg += "' in input script or data file"; + if (do_abort) + lmp->error->one(file,line,msg.c_str()); + else + lmp->error->all(file,line,msg.c_str()); + } + + return ATOTAGINT(str); +} + + /* ------------------------------------------------------------------ */ extern "C" { diff --git a/src/utils.h b/src/utils.h index 7dfba8ead0..5f71bfae76 100644 --- a/src/utils.h +++ b/src/utils.h @@ -16,6 +16,7 @@ /*! \file utils.h */ +#include "lmptype.h" #include #include @@ -75,7 +76,60 @@ namespace LAMMPS_NS { * \param lmp pointer to top-level LAMMPS class instance * \return string usable for error messages */ - std::string check_packages_for_style(std::string style, std::string name, LAMMPS *lmp); + std::string check_packages_for_style(std::string style, + std::string name, LAMMPS *lmp); + + /** \brief Convert a string to a floating point number while checking + if it is a valid floating point or integer number + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return double precision floating point number + */ + double numeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); + + /** \brief Convert a string to an integer number while checking + if it is a valid integer number (regular int) + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return integer number (regular int) + */ + int inumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); + + /** \brief Convert a string to an integer number while checking + if it is a valid integer number (bigint) + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return integer number (bigint) + */ + bigint bnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); + + /** \brief Convert a string to an integer number while checking + if it is a valid integer number (tagint) + * + * \param file name of source file for error message + * \param line in source file for error message + * \param str string to be converted to number + * \param do_abort determines whether to call Error::one() or Error::all() + * \param lmp pointer to top-level LAMMPS class instance + * \return integer number (tagint) + */ + tagint tnumeric(const char *file, int line, const char *str, + bool do_abort, LAMMPS *lmp); } } From cbdc5dba13399718e0f2f48f545b438e774e49a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 8 Jul 2019 18:09:41 -0400 Subject: [PATCH 15/49] fix bug in atom style wavepacket --- src/USER-AWPMD/atom_vec_wavepacket.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index 67eaf94551..0edaf7ac02 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -928,7 +928,7 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, error->one(FLERR,"Invalid eradius in Atoms section of data file"); etag[nlocal] = utils::inumeric(FLERR,values[5],true,lmp); - cs[2*nlocal] = utils::inumeric(FLERR,values[6],true,lmp); + cs[2*nlocal] = utils::numeric(FLERR,values[6],true,lmp); cs[2*nlocal+1] = utils::numeric(FLERR,values[7],true,lmp); x[nlocal][0] = coord[0]; From 74414afdea0563131122228d4318cbcf950c7dfc Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 8 Jul 2019 17:25:23 -0600 Subject: [PATCH 16/49] Added the boxinfo argument --- src/read_dump.cpp | 69 ++++++++++++++++++++++--------------------- src/reader.h | 2 +- src/reader_native.cpp | 3 +- src/reader_native.h | 2 +- src/reader_xyz.cpp | 4 +-- src/reader_xyz.h | 2 +- 6 files changed, 42 insertions(+), 40 deletions(-) diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 1a0a746c07..85e2312a42 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -483,51 +483,52 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip) void ReadDump::header(int fieldinfo) { - int triclinic_snap; + int boxinfo, triclinic_snap; int fieldflag,xflag,yflag,zflag; if (filereader) { for (int i = 0; i < nreader; i++) - nsnapatoms[i] = readers[i]->read_header(box,triclinic_snap,fieldinfo, + nsnapatoms[i] = readers[i]->read_header(box,boxinfo,triclinic_snap,fieldinfo, nfield,fieldtype,fieldlabel, scaleflag,wrapflag,fieldflag, xflag,yflag,zflag); } MPI_Bcast(nsnapatoms,nreader,MPI_LMP_BIGINT,0,clustercomm); + MPI_Bcast(&boxinfo,1,MPI_INT,0,clustercomm); MPI_Bcast(&triclinic_snap,1,MPI_INT,0,clustercomm); MPI_Bcast(&box[0][0],9,MPI_DOUBLE,0,clustercomm); // local copy of snapshot box parameters // used in xfield,yfield,zfield when converting dump atom to absolute coords - xlo = box[0][0]; - xhi = box[0][1]; - ylo = box[1][0]; - yhi = box[1][1]; - zlo = box[2][0]; - zhi = box[2][1]; - - // value of 1 indicates possible change in tilt factors - - if (triclinic_snap == 1) { - xy = box[0][2]; - xz = box[1][2]; - yz = box[2][2]; - double xdelta = MIN(0.0,xy); - xdelta = MIN(xdelta,xz); - xdelta = MIN(xdelta,xy+xz); - xlo = xlo - xdelta; - xdelta = MAX(0.0,xy); - xdelta = MAX(xdelta,xz); - xdelta = MAX(xdelta,xy+xz); - xhi = xhi - xdelta; - ylo = ylo - MIN(0.0,yz); - yhi = yhi - MAX(0.0,yz); + if (boxinfo) { + xlo = box[0][0]; + xhi = box[0][1]; + ylo = box[1][0]; + yhi = box[1][1]; + zlo = box[2][0]; + zhi = box[2][1]; + + if (triclinic_snap) { + xy = box[0][2]; + xz = box[1][2]; + yz = box[2][2]; + double xdelta = MIN(0.0,xy); + xdelta = MIN(xdelta,xz); + xdelta = MIN(xdelta,xy+xz); + xlo = xlo - xdelta; + xdelta = MAX(0.0,xy); + xdelta = MAX(xdelta,xz); + xdelta = MAX(xdelta,xy+xz); + xhi = xhi - xdelta; + ylo = ylo - MIN(0.0,yz); + yhi = yhi - MAX(0.0,yz); + } + xprd = xhi - xlo; + yprd = yhi - ylo; + zprd = zhi - zlo; } - xprd = xhi - xlo; - yprd = yhi - ylo; - zprd = zhi - zlo; // done if not checking fields @@ -539,13 +540,13 @@ void ReadDump::header(int fieldinfo) MPI_Bcast(&zflag,1,MPI_INT,0,clustercomm); // error check on current vs new box and fields - // triclinic_snap < 0 means no box info in file + // boxinfo == 0 means no box info in file - if (triclinic_snap < 0 && boxflag > 0) - error->all(FLERR,"No box information in dump, must use 'box no'"); - if (triclinic_snap >= 0) { - if ((triclinic_snap && !triclinic) || - (!triclinic_snap && triclinic)) + if (boxflag) { + if (!boxinfo) + error->all(FLERR,"No box information in dump, must use 'box no'"); + else if ((triclinic_snap && !triclinic) || + (!triclinic_snap && triclinic)) error->one(FLERR,"Read_dump triclinic status does not match simulation"); } diff --git a/src/reader.h b/src/reader.h index 08b0010b81..7b31b666ba 100644 --- a/src/reader.h +++ b/src/reader.h @@ -29,7 +29,7 @@ class Reader : protected Pointers { virtual int read_time(bigint &) = 0; virtual void skip() = 0; - virtual bigint read_header(double [3][3], int &, int, int, int *, char **, + virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &) = 0; virtual void read_atoms(int, int, double **) = 0; diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 2c60ffdfd4..7c772ab6b8 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -103,7 +103,7 @@ void ReaderNative::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderNative::read_header(double box[3][3], int &triclinic, +bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, int fieldinfo, int nfield, int *fieldtype, char **fieldlabel, int scaleflag, int wrapflag, int &fieldflag, @@ -113,6 +113,7 @@ bigint ReaderNative::read_header(double box[3][3], int &triclinic, read_lines(2); sscanf(line,BIGINT_FORMAT,&natoms); + boxinfo = 1; triclinic = 0; box[0][2] = box[1][2] = box[2][2] = 0.0; read_lines(1); diff --git a/src/reader_native.h b/src/reader_native.h index ab99469aa8..de43e43003 100644 --- a/src/reader_native.h +++ b/src/reader_native.h @@ -33,7 +33,7 @@ class ReaderNative : public Reader { int read_time(bigint &); void skip(); - bigint read_header(double [3][3], int &, int, int, int *, char **, + bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &); void read_atoms(int, int, double **); diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 37d30bd740..303c25cd7a 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -117,7 +117,7 @@ void ReaderXYZ::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderXYZ::read_header(double /*box*/[3][3], int &triclinic, +bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclinic*/, int fieldinfo, int nfield, int *fieldtype, char **/*fieldlabel*/, int scaleflag, int wrapflag, int &fieldflag, @@ -128,7 +128,7 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &triclinic, // signal that we have no box info at all - triclinic = -1; + boxinfo = 0; // if no field info requested, just return diff --git a/src/reader_xyz.h b/src/reader_xyz.h index 698c6ef240..f8b0ebcea1 100644 --- a/src/reader_xyz.h +++ b/src/reader_xyz.h @@ -33,7 +33,7 @@ class ReaderXYZ : public Reader { int read_time(bigint &); void skip(); - bigint read_header(double [3][3], int &, int, int, int *, char **, + bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &); void read_atoms(int, int, double **); From 7a62717051277ef0e3ff1d04b676444c18e5f1bd Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 8 Jul 2019 19:40:31 -0600 Subject: [PATCH 17/49] Updated USER-MOLFILE --- src/USER-MOLFILE/reader_molfile.cpp | 18 ++++++++++++++---- src/USER-MOLFILE/reader_molfile.h | 2 +- 2 files changed, 15 insertions(+), 5 deletions(-) diff --git a/src/USER-MOLFILE/reader_molfile.cpp b/src/USER-MOLFILE/reader_molfile.cpp index bbbe65959e..ca1a61850c 100644 --- a/src/USER-MOLFILE/reader_molfile.cpp +++ b/src/USER-MOLFILE/reader_molfile.cpp @@ -195,7 +195,7 @@ void ReaderMolfile::skip() only called by proc 0 ------------------------------------------------------------------------- */ -bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, +bigint ReaderMolfile::read_header(double box[3][3], int &boxinfo, int &triclinic, int fieldinfo, int nfield, int *fieldtype, char ** /* fieldlabel */, int scaleflag, int wrapflag, int &fieldflag, @@ -204,17 +204,24 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, nid = 0; // signal that we have no box info at all so far. - triclinic = -1; + + boxinfo = 0; + triclinic = 0; // heuristics to determine if we have boxinfo (first if) // and whether we have an orthogonal box (second if) + if (!is_smalldiff(cell[0]*cell[1]*cell[2], 0.0f)) { + boxinfo = 1; if (is_smalldiff(cell[3],90.0f) && is_smalldiff(cell[4],90.0f) && is_smalldiff(cell[5],90.0f)) { + triclinic = 0; + // we have no information about the absolute location // of the box, so we assume that the origin is in the middle. // also we cannot tell periodicity. we assume, yes. + box[0][0] = -0.5*static_cast(cell[0]); box[0][1] = 0.5*static_cast(cell[0]); box[0][2] = 0.0; @@ -224,6 +231,7 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, box[2][0] = -0.5*static_cast(cell[2]); box[2][1] = 0.5*static_cast(cell[2]); box[2][2] = 0.0; + } else { triclinic = 1; @@ -243,7 +251,8 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, (lb*lc*cos(alpha/90.0*MY_PI2) - xy*xz) / ly : 0.0; const double lz = sqrt(lc*lc - xz*xz - yz*yz); - /* go from box length to boundary */ + // go from box length to boundary + double xbnd; xbnd = 0.0; @@ -275,7 +284,8 @@ bigint ReaderMolfile::read_header(double box[3][3], int &triclinic, } // if no field info requested, just return - if (!fieldinfo) return natoms; + + if (!fieldinfo) return natoms; memory->create(fieldindex,nfield,"read_dump:fieldindex"); diff --git a/src/USER-MOLFILE/reader_molfile.h b/src/USER-MOLFILE/reader_molfile.h index 5450843d6d..a56a4e0b96 100644 --- a/src/USER-MOLFILE/reader_molfile.h +++ b/src/USER-MOLFILE/reader_molfile.h @@ -35,7 +35,7 @@ class ReaderMolfile : public Reader { virtual int read_time(bigint &); virtual void skip(); - virtual bigint read_header(double [3][3], int &, int, int, int *, char **, + virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **, int, int, int &, int &, int &, int &); virtual void read_atoms(int, int, double **); From 5013fd699ffcf5c844b2f34cca10c964bbaf967a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 9 Jul 2019 09:43:50 -0600 Subject: [PATCH 18/49] Fix issue in Kokkos neighor binning when using non-Kokkos lists on GPUs --- src/KOKKOS/nbin_kokkos.cpp | 1 + src/KOKKOS/neighbor_kokkos.cpp | 1 + src/nbin.cpp | 2 ++ src/nbin.h | 4 ++++ 4 files changed, 8 insertions(+) diff --git a/src/KOKKOS/nbin_kokkos.cpp b/src/KOKKOS/nbin_kokkos.cpp index 090519a5a8..5fc3a89732 100644 --- a/src/KOKKOS/nbin_kokkos.cpp +++ b/src/KOKKOS/nbin_kokkos.cpp @@ -40,6 +40,7 @@ NBinKokkos::NBinKokkos(LAMMPS *lmp) : NBinStandard(lmp) { #endif h_resize() = 1; + kokkos = 1; } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index e912956a3f..a594c8f7a0 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -301,6 +301,7 @@ void NeighborKokkos::build_kokkos(int topoflag) if (style != Neighbor::NSQ) { for (int i = 0; i < nbin; i++) { + if (!neigh_bin[i]->kokkos) atomKK->sync(Host,ALL_MASK); neigh_bin[i]->bin_atoms_setup(nall); neigh_bin[i]->bin_atoms(); } diff --git a/src/nbin.cpp b/src/nbin.cpp index a30b76cca0..3e50148a04 100644 --- a/src/nbin.cpp +++ b/src/nbin.cpp @@ -35,6 +35,8 @@ NBin::NBin(LAMMPS *lmp) : Pointers(lmp) dimension = domain->dimension; triclinic = domain->triclinic; + + kokkos = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/nbin.h b/src/nbin.h index d6022a6a35..54b8da171d 100644 --- a/src/nbin.h +++ b/src/nbin.h @@ -47,6 +47,10 @@ class NBin : protected Pointers { virtual void setup_bins(int) = 0; virtual void bin_atoms() = 0; + // Kokkos package + + int kokkos; // 1 if class stores Kokkos data + protected: // data from Neighbor class From d6ed4ee1b12489d126ca35d0005c59c1baf9a93c Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 9 Jul 2019 17:34:54 -0600 Subject: [PATCH 19/49] add missing term to per-atom stress --- src/MANYBODY/pair_bop.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp index ac157e071c..39f48cd05e 100644 --- a/src/MANYBODY/pair_bop.cpp +++ b/src/MANYBODY/pair_bop.cpp @@ -3740,6 +3740,9 @@ double PairBOP::sigmaBo(int itmp, int jtmp) if(sigma_f[iij]==0.5&&sigma_k[iij]==0.0) { sigB=dsigB1; pp1=2.0*betaS_ij; + xtmp[0]=x[bt_j][0]-x[bt_i][0]; + xtmp[1]=x[bt_j][1]-x[bt_i][1]; + xtmp[2]=x[bt_j][2]-x[bt_i][2]; for(pp=0;pp<3;pp++) { bt_sg[m].dSigB[pp]=dsigB2*bt_sg[m].dSigB1[pp]; } From 054ff97a5168830fbc6cda3fedcb1ad1f4bdf0aa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 10 Jul 2019 00:27:31 -0400 Subject: [PATCH 20/49] replace ATOTAGINT() calls with utils::tnumeric() in AtomVec classes --- src/DIPOLE/atom_vec_dipole.cpp | 2 +- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 2 +- src/KOKKOS/atom_vec_sphere_kokkos.cpp | 2 +- src/MOLECULE/atom_vec_angle.cpp | 6 +++--- src/MOLECULE/atom_vec_bond.cpp | 6 +++--- src/MOLECULE/atom_vec_full.cpp | 6 +++--- src/MOLECULE/atom_vec_molecular.cpp | 6 +++--- src/MOLECULE/atom_vec_template.cpp | 6 +++--- src/PERI/atom_vec_peri.cpp | 2 +- src/SPIN/atom_vec_spin.cpp | 2 +- src/USER-AWPMD/atom_vec_wavepacket.cpp | 2 +- src/USER-DPD/atom_vec_dpd.cpp | 2 +- src/USER-EFF/atom_vec_electron.cpp | 2 +- src/USER-MESO/atom_vec_edpd.cpp | 2 +- src/USER-MESO/atom_vec_mdpd.cpp | 2 +- src/USER-MESO/atom_vec_tdpd.cpp | 2 +- src/USER-SMD/atom_vec_smd.cpp | 4 ++-- src/USER-SPH/atom_vec_meso.cpp | 2 +- src/atom_vec_atomic.cpp | 2 +- src/atom_vec_body.cpp | 2 +- src/atom_vec_charge.cpp | 2 +- src/atom_vec_ellipsoid.cpp | 2 +- src/atom_vec_hybrid.cpp | 2 +- src/atom_vec_line.cpp | 6 +++--- src/atom_vec_sphere.cpp | 2 +- src/atom_vec_tri.cpp | 6 +++--- 27 files changed, 42 insertions(+), 42 deletions(-) diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index 47fff1d4c5..a6f454dc98 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -781,7 +781,7 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 93ca976892..317914e4f8 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1724,7 +1724,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = ATOTAGINT(values[0]); + h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 54dd89bfb3..c4dd90ce05 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -976,7 +976,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - h_tag[nlocal] = ATOTAGINT(values[0]); + h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp index bc72bcbf5e..3b64ceeb42 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp +++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp @@ -2549,7 +2549,7 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/MOLECULE/atom_vec_angle.cpp b/src/MOLECULE/atom_vec_angle.cpp index 87220bfad6..bdafdae148 100644 --- a/src/MOLECULE/atom_vec_angle.cpp +++ b/src/MOLECULE/atom_vec_angle.cpp @@ -793,8 +793,8 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -822,7 +822,7 @@ void AtomVecAngle::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecAngle::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_bond.cpp b/src/MOLECULE/atom_vec_bond.cpp index 6f0c63529b..275c424941 100644 --- a/src/MOLECULE/atom_vec_bond.cpp +++ b/src/MOLECULE/atom_vec_bond.cpp @@ -739,8 +739,8 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -767,7 +767,7 @@ void AtomVecBond::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecBond::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_full.cpp b/src/MOLECULE/atom_vec_full.cpp index 0cb95254e3..036324cb2c 100644 --- a/src/MOLECULE/atom_vec_full.cpp +++ b/src/MOLECULE/atom_vec_full.cpp @@ -942,8 +942,8 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -975,7 +975,7 @@ void AtomVecFull::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecFull::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); q[nlocal] = utils::numeric(FLERR,values[1],true,lmp); num_bond[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_molecular.cpp b/src/MOLECULE/atom_vec_molecular.cpp index 28766fa67d..49606f0a69 100644 --- a/src/MOLECULE/atom_vec_molecular.cpp +++ b/src/MOLECULE/atom_vec_molecular.cpp @@ -926,8 +926,8 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -957,7 +957,7 @@ void AtomVecMolecular::data_atom(double *coord, imageint imagetmp, int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); num_bond[nlocal] = 0; num_angle[nlocal] = 0; diff --git a/src/MOLECULE/atom_vec_template.cpp b/src/MOLECULE/atom_vec_template.cpp index f7cf5f96db..14e7736b50 100644 --- a/src/MOLECULE/atom_vec_template.cpp +++ b/src/MOLECULE/atom_vec_template.cpp @@ -742,11 +742,11 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); if (tag[nlocal] <= 0) error->one(FLERR,"Invalid atom ID in Atoms section of data file"); - molecule[nlocal] = ATOTAGINT(values[1]); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); molindex[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; molatom[nlocal] = utils::inumeric(FLERR,values[3],true,lmp) - 1; @@ -781,7 +781,7 @@ void AtomVecTemplate::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTemplate::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); molindex[nlocal] = utils::inumeric(FLERR,values[1],true,lmp) - 1; molatom[nlocal] = utils::inumeric(FLERR,values[2],true,lmp) - 1; return 3; diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 25a0b8a933..64ce323a3f 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -793,7 +793,7 @@ void AtomVecPeri::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 63c55759be..5b4173509f 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -813,7 +813,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index 0edaf7ac02..bffe49e6c5 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -916,7 +916,7 @@ void AtomVecWavepacket::data_atom(double *coord, imageint imagetmp, if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index 2aef55ff9f..de673caec0 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -815,7 +815,7 @@ void AtomVecDPD::data_atom(double *coord, tagint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index e62519d223..cf4555f02e 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -799,7 +799,7 @@ void AtomVecElectron::data_atom(double *coord, imageint imagetmp, char **values) if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp index ff8515abc6..eee8ae25b0 100644 --- a/src/USER-MESO/atom_vec_edpd.cpp +++ b/src/USER-MESO/atom_vec_edpd.cpp @@ -760,7 +760,7 @@ void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp index 965891a283..fd3c01f0c6 100644 --- a/src/USER-MESO/atom_vec_mdpd.cpp +++ b/src/USER-MESO/atom_vec_mdpd.cpp @@ -799,7 +799,7 @@ void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp index def0a8ad7b..f91731f8ac 100644 --- a/src/USER-MESO/atom_vec_tdpd.cpp +++ b/src/USER-MESO/atom_vec_tdpd.cpp @@ -792,7 +792,7 @@ void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/USER-SMD/atom_vec_smd.cpp b/src/USER-SMD/atom_vec_smd.cpp index 278652bf43..9c634be091 100644 --- a/src/USER-SMD/atom_vec_smd.cpp +++ b/src/USER-SMD/atom_vec_smd.cpp @@ -1028,13 +1028,13 @@ void AtomVecSMD::data_atom(double *coord, imageint imagetmp, char **values) { if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR, "Invalid atom type in Atoms section of data file"); - molecule[nlocal] = ATOTAGINT(values[2]); + molecule[nlocal] = utils::tnumeric(FLERR,values[2],true,lmp); if (molecule[nlocal] <= 0) error->one(FLERR, "Invalid molecule in Atoms section of data file"); diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index 0960141ae2..aa3e680c61 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -844,7 +844,7 @@ void AtomVecMeso::data_atom(double *coord, imageint imagetmp, char **values) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 0574db1d8e..af4b4e617d 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -613,7 +613,7 @@ void AtomVecAtomic::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp index 4b22933881..96cf0ec909 100644 --- a/src/atom_vec_body.cpp +++ b/src/atom_vec_body.cpp @@ -1279,7 +1279,7 @@ void AtomVecBody::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 1a78ba0e2d..fa3c99ca34 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -664,7 +664,7 @@ void AtomVecCharge::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 0b94359c55..455e4f192f 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1141,7 +1141,7 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp, int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index a7816efbed..18f6fb567d 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -864,7 +864,7 @@ void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index 6bffc1b0de..ba59b3d17a 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1036,8 +1036,8 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1081,7 +1081,7 @@ void AtomVecLine::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecLine::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); line[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (line[nlocal] == 0) line[nlocal] = -1; diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index b37b853c86..2a77ec418b 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -965,7 +965,7 @@ void AtomVecSphere::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index 4070c6795e..45418b35fd 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1435,8 +1435,8 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - tag[nlocal] = ATOTAGINT(values[0]); - molecule[nlocal] = ATOTAGINT(values[1]); + tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); + molecule[nlocal] = utils::tnumeric(FLERR,values[1],true,lmp); type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp); if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); @@ -1483,7 +1483,7 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecTri::data_atom_hybrid(int nlocal, char **values) { - molecule[nlocal] = ATOTAGINT(values[0]); + molecule[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp); tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp); if (tri[nlocal] == 0) tri[nlocal] = -1; From 39873fb7a3367367a6bba05fe4dffdf2dbd11cd8 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 10 Jul 2019 16:53:26 -0600 Subject: [PATCH 21/49] Fix issue in Kokkos neigh list when using half-from-full --- src/KOKKOS/neigh_list_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 1c78fe3a68..a5d832cab6 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -36,7 +36,7 @@ void NeighListKokkos::grow(int nmax) { // skip if this list is already long enough to store nmax atoms - if (nmax <= maxatoms) return; + if (nmax <= maxatoms && d_neighbors.extent(1) >= maxneighs) return; maxatoms = nmax; k_ilist = From 789d6a991eba4840315c239f69e51d96aa5bf49f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 10 Jul 2019 17:01:46 -0600 Subject: [PATCH 22/49] Update comment --- src/KOKKOS/neigh_list_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index a5d832cab6..2b9c5ef645 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -35,6 +35,7 @@ template void NeighListKokkos::grow(int nmax) { // skip if this list is already long enough to store nmax atoms + // and maxneighs neighbors if (nmax <= maxatoms && d_neighbors.extent(1) >= maxneighs) return; maxatoms = nmax; From 944c3bc91d3b372397f5dc30f843cca787110cb0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Jul 2019 17:42:58 -0400 Subject: [PATCH 23/49] fix bug reported by jesse carter on lammps-users --- src/USER-INTEL/fix_nh_intel.cpp | 2 +- src/USER-INTEL/fix_nve_intel.cpp | 11 +++++++++++ 2 files changed, 12 insertions(+), 1 deletion(-) diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp index bf4764f104..a072e823a4 100644 --- a/src/USER-INTEL/fix_nh_intel.cpp +++ b/src/USER-INTEL/fix_nh_intel.cpp @@ -335,7 +335,7 @@ void FixNHIntel::reset_dt() if (nlocal > _nlocal_max) { if (_nlocal_max) memory->destroy(_dtfm); _nlocal_max = static_cast(1.20 * nlocal); - memory->create(_dtfm, _nlocal_max * 3, "fix_nve_intel:dtfm"); + memory->create(_dtfm, _nlocal_max * 3, "fix_nh_intel:dtfm"); } _nlocal3 = nlocal * 3; diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp index 7dee31d2f4..f5d0513b65 100644 --- a/src/USER-INTEL/fix_nve_intel.cpp +++ b/src/USER-INTEL/fix_nve_intel.cpp @@ -75,6 +75,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/) x[i] += dtv * v[i]; } } else if (igroup == 0) { + if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) #pragma vector aligned #pragma simd @@ -84,6 +85,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/) x[i] += dtv * v[i]; } } else { + if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) #pragma vector aligned #pragma simd @@ -114,6 +116,15 @@ void FixNVEIntel::final_integrate() #endif for (int i = 0; i < _nlocal3; i++) v[i] += dtfm * f[i]; + } else if (igroup == 0) { + if (neighbor->ago == 0) reset_dt(); + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma simd + #endif + for (int i = 0; i < _nlocal3; i++) { + v[i] += _dtfm[i] * f[i]; + } } else { if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) From 08ed046a690ec57e1a045e95584a2dcac5f025a8 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 12 Jul 2019 11:29:14 -0600 Subject: [PATCH 24/49] Removed TEMPLATED_FIX_LANGEVIN ifdef --- src/fix_langevin.cpp | 11 ----------- src/fix_langevin.h | 8 +------- 2 files changed, 1 insertion(+), 18 deletions(-) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index 36ea47daf6..3f2ec20db0 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -304,7 +304,6 @@ void FixLangevin::post_force(int /*vflag*/) // this avoids testing them inside inner loop: // TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO -#ifdef TEMPLATED_FIX_LANGEVIN if (tstyle == ATOM) if (gjfflag) if (tallyflag) @@ -431,10 +430,6 @@ void FixLangevin::post_force(int /*vflag*/) else if (zeroflag) post_force_templated<0,0,0,0,0,1>(); else post_force_templated<0,0,0,0,0,0>(); -#else - post_force_untemplated(int(tstyle==ATOM), gjfflag, tallyflag, - int(tbiasflag==BIAS), int(rmass!=NULL), zeroflag); -#endif } /* ---------------------------------------------------------------------- */ @@ -448,15 +443,9 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/) modify forces using one of the many Langevin styles ------------------------------------------------------------------------- */ -#ifdef TEMPLATED_FIX_LANGEVIN template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void FixLangevin::post_force_templated() -#else -void FixLangevin::post_force_untemplated - (int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO) -#endif { double gamma1,gamma2; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 024e7a9539..4b5570ac2e 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -72,16 +72,10 @@ class FixLangevin : public Fix { class RanMars *random; int seed; - // comment next line to turn off templating -#define TEMPLATED_FIX_LANGEVIN -#ifdef TEMPLATED_FIX_LANGEVIN template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void post_force_templated(); -#else - void post_force_untemplated(int, int, int, - int, int, int); -#endif + void omega_thermostat(); void angmom_thermostat(); void compute_target(); From a51479a62b7b3f827e0e537a40c6e6d7245237d3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 12 Jul 2019 11:53:32 -0600 Subject: [PATCH 25/49] Fix bug in fix_setforce_kokkos --- src/KOKKOS/fix_setforce_kokkos.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 5d15b88d76..634bc05ac3 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -47,6 +47,7 @@ FixSetForceKokkos::FixSetForceKokkos(LAMMPS *lmp, int narg, char **a memory->destroy(sforce); memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce"); + d_sforce = k_sforce.view(); } /* ---------------------------------------------------------------------- */ @@ -103,6 +104,7 @@ void FixSetForceKokkos::post_force(int vflag) maxatom = atom->nmax; memoryKK->destroy_kokkos(k_sforce,sforce); memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce"); + d_sforce = k_sforce.view(); } foriginal[0] = foriginal[1] = foriginal[2] = 0.0; From e832b5d50bae37c49f12f652cffb8b421e9dd372 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 12 Jul 2019 15:42:16 -0400 Subject: [PATCH 26/49] make clang++ happy when trying to compile the GPU library --- lib/gpu/lal_answer.cpp | 4 ++-- lib/gpu/lal_atom.cpp | 4 ++-- lib/gpu/lal_base_atomic.cpp | 5 +++-- lib/gpu/lal_base_charge.cpp | 4 ++-- lib/gpu/lal_base_dipole.cpp | 4 ++-- lib/gpu/lal_base_dpd.cpp | 4 ++-- lib/gpu/lal_base_ellipsoid.cpp | 4 ++-- lib/gpu/lal_base_three.cpp | 4 ++-- lib/gpu/lal_beck.cpp | 3 ++- lib/gpu/lal_born.cpp | 3 ++- lib/gpu/lal_born_coul_long.cpp | 3 ++- lib/gpu/lal_born_coul_long_cs.cpp | 3 ++- lib/gpu/lal_born_coul_wolf.cpp | 3 ++- lib/gpu/lal_born_coul_wolf_cs.cpp | 3 ++- lib/gpu/lal_buck.cpp | 3 ++- lib/gpu/lal_buck_coul.cpp | 3 ++- lib/gpu/lal_buck_coul_long.cpp | 3 ++- lib/gpu/lal_charmm_long.cpp | 3 ++- lib/gpu/lal_colloid.cpp | 3 ++- lib/gpu/lal_coul.cpp | 3 ++- lib/gpu/lal_coul_debye.cpp | 3 ++- lib/gpu/lal_coul_dsf.cpp | 3 ++- lib/gpu/lal_coul_long.cpp | 3 ++- lib/gpu/lal_coul_long_cs.cpp | 3 ++- lib/gpu/lal_device.cpp | 5 +++-- lib/gpu/lal_dipole_lj.cpp | 3 ++- lib/gpu/lal_dipole_lj_sf.cpp | 3 ++- lib/gpu/lal_dipole_long_lj.cpp | 3 ++- lib/gpu/lal_dpd.cpp | 3 ++- lib/gpu/lal_eam.cpp | 3 ++- lib/gpu/lal_gauss.cpp | 3 ++- lib/gpu/lal_gayberne.cpp | 4 ++-- lib/gpu/lal_lj.cpp | 3 ++- lib/gpu/lal_lj96.cpp | 3 ++- lib/gpu/lal_lj_class2_long.cpp | 4 ++-- lib/gpu/lal_lj_coul.cpp | 3 ++- lib/gpu/lal_lj_coul_debye.cpp | 3 ++- lib/gpu/lal_lj_coul_long.cpp | 3 ++- lib/gpu/lal_lj_coul_msm.cpp | 3 ++- lib/gpu/lal_lj_cubic.cpp | 3 ++- lib/gpu/lal_lj_dsf.cpp | 3 ++- lib/gpu/lal_lj_expand.cpp | 3 ++- lib/gpu/lal_lj_expand_coul_long.cpp | 3 ++- lib/gpu/lal_lj_gromacs.cpp | 3 ++- lib/gpu/lal_lj_sdk.cpp | 3 ++- lib/gpu/lal_lj_sdk_long.cpp | 3 ++- lib/gpu/lal_mie.cpp | 3 ++- lib/gpu/lal_morse.cpp | 4 ++-- lib/gpu/lal_pppm.cpp | 3 ++- lib/gpu/lal_re_squared.cpp | 4 ++-- lib/gpu/lal_soft.cpp | 3 ++- lib/gpu/lal_sw.cpp | 4 ++-- lib/gpu/lal_table.cpp | 3 ++- lib/gpu/lal_tersoff.cpp | 4 ++-- lib/gpu/lal_tersoff_mod.cpp | 4 ++-- lib/gpu/lal_tersoff_zbl.cpp | 4 ++-- lib/gpu/lal_ufm.cpp | 3 ++- lib/gpu/lal_vashishta.cpp | 4 ++-- lib/gpu/lal_yukawa.cpp | 3 ++- lib/gpu/lal_yukawa_colloid.cpp | 3 ++- lib/gpu/lal_zbl.cpp | 3 ++- 61 files changed, 124 insertions(+), 79 deletions(-) diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp index bd8c7ef843..aa6d33d334 100644 --- a/lib/gpu/lal_answer.cpp +++ b/lib/gpu/lal_answer.cpp @@ -15,7 +15,7 @@ #include "lal_answer.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AnswerT Answer template @@ -311,4 +311,4 @@ void AnswerT::cq(const int cq_index) { } template class Answer; - +} diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp index 222ba0525e..bc25c00d93 100644 --- a/lib/gpu/lal_atom.cpp +++ b/lib/gpu/lal_atom.cpp @@ -15,7 +15,7 @@ #include "lal_atom.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AtomT Atom template @@ -349,4 +349,4 @@ void AtomT::compile_kernels(UCL_Device &dev) { #endif template class Atom; - +} diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index da54f1dca3..4aadd3754c 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -14,7 +14,8 @@ ***************************************************************************/ #include "lal_base_atomic.h" -using namespace LAMMPS_AL; + +namespace LAMMPS_AL { #define BaseAtomicT BaseAtomic extern Device global_device; @@ -285,4 +286,4 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseAtomic; - +} diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index a3ec710baa..760e759201 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_charge.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseChargeT BaseCharge extern Device global_device; @@ -302,4 +302,4 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseCharge; - +} diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 9fc7e1b235..56dcaf8e12 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dipole.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDipoleT BaseDipole extern Device global_device; @@ -311,4 +311,4 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDipole; - +} diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index eb5c2088a6..66c8cf09e9 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dpd.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDPDT BaseDPD extern Device global_device; @@ -308,4 +308,4 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDPD; - +} diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index eea5344e33..b8d0b7a666 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -15,7 +15,7 @@ #include "lal_base_ellipsoid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #if defined(USE_OPENCL) #include "ellipsoid_nbor_cl.h" @@ -488,4 +488,4 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, } template class BaseEllipsoid; - +} diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 0510b84d92..dc5678dd24 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -14,7 +14,7 @@ ***************************************************************************/ #include "lal_base_three.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseThreeT BaseThree extern Device global_device; @@ -397,4 +397,4 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseThree; - +} diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp index 165a02b71a..be1722c32c 100644 --- a/lib/gpu/lal_beck.cpp +++ b/lib/gpu/lal_beck.cpp @@ -23,7 +23,7 @@ const char *beck=0; #include "lal_beck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BeckT Beck extern Device device; @@ -150,3 +150,4 @@ void BeckT::loop(const bool _eflag, const bool _vflag) { } template class Beck; +} diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp index 7c1ed944d3..4a6b789687 100644 --- a/lib/gpu/lal_born.cpp +++ b/lib/gpu/lal_born.cpp @@ -23,7 +23,7 @@ const char *born=0; #include "lal_born.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornT Born extern Device device; @@ -179,3 +179,4 @@ void BornT::loop(const bool _eflag, const bool _vflag) { } template class Born; +} diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp index 116d44d58f..1b147395f6 100644 --- a/lib/gpu/lal_born_coul_long.cpp +++ b/lib/gpu/lal_born_coul_long.cpp @@ -23,7 +23,7 @@ const char *born_coul_long=0; #include "lal_born_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongT BornCoulLong extern Device device; @@ -173,3 +173,4 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulLong; +} diff --git a/lib/gpu/lal_born_coul_long_cs.cpp b/lib/gpu/lal_born_coul_long_cs.cpp index e7fb946f14..24de1e3a06 100644 --- a/lib/gpu/lal_born_coul_long_cs.cpp +++ b/lib/gpu/lal_born_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_long_cs=0; #include "lal_born_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongCST BornCoulLongCS extern Device device; @@ -93,3 +93,4 @@ int BornCoulLongCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulLongCS; +} diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp index c44b841463..1624dd9d50 100644 --- a/lib/gpu/lal_born_coul_wolf.cpp +++ b/lib/gpu/lal_born_coul_wolf.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf=0; #include "lal_born_coul_wolf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfT BornCoulWolf extern Device device; @@ -174,3 +174,4 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulWolf; +} diff --git a/lib/gpu/lal_born_coul_wolf_cs.cpp b/lib/gpu/lal_born_coul_wolf_cs.cpp index bdb1c31e55..8deceeb1f4 100644 --- a/lib/gpu/lal_born_coul_wolf_cs.cpp +++ b/lib/gpu/lal_born_coul_wolf_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf_cs=0; #include "lal_born_coul_wolf_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfCST BornCoulWolfCS extern Device device; @@ -95,3 +95,4 @@ int BornCoulWolfCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulWolfCS; +} diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp index 0da4068d51..5a335a1e51 100644 --- a/lib/gpu/lal_buck.cpp +++ b/lib/gpu/lal_buck.cpp @@ -23,7 +23,7 @@ const char *buck=0; #include "lal_buck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckT Buck extern Device device; @@ -168,3 +168,4 @@ void BuckT::loop(const bool _eflag, const bool _vflag) { } template class Buck; +} diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp index e4f829fc5c..25607eae17 100644 --- a/lib/gpu/lal_buck_coul.cpp +++ b/lib/gpu/lal_buck_coul.cpp @@ -23,7 +23,7 @@ const char *buck_coul=0; #include "lal_buck_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulT BuckCoul extern Device device; @@ -161,3 +161,4 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoul; +} diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp index 81faada116..1c0288c2d8 100644 --- a/lib/gpu/lal_buck_coul_long.cpp +++ b/lib/gpu/lal_buck_coul_long.cpp @@ -23,7 +23,7 @@ const char *buck_coul_long=0; #include "lal_buck_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulLongT BuckCoulLong extern Device device; @@ -166,3 +166,4 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoulLong; +} diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp index 9cd032b3c6..a78996a7d5 100644 --- a/lib/gpu/lal_charmm_long.cpp +++ b/lib/gpu/lal_charmm_long.cpp @@ -23,7 +23,7 @@ const char *charmm_long=0; #include "lal_charmm_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CHARMMLongT CHARMMLong extern Device device; @@ -174,3 +174,4 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CHARMMLong; +} diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp index fb2b643e5e..c441d50968 100644 --- a/lib/gpu/lal_colloid.cpp +++ b/lib/gpu/lal_colloid.cpp @@ -23,7 +23,7 @@ const char *colloid=0; #include "lal_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ColloidT Colloid extern Device device; @@ -179,3 +179,4 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) { } template class Colloid; +} diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp index a06a29e610..3e29215c91 100644 --- a/lib/gpu/lal_coul.cpp +++ b/lib/gpu/lal_coul.cpp @@ -23,7 +23,7 @@ const char *coul=0; #include "lal_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulT Coul extern Device device; @@ -164,3 +164,4 @@ void CoulT::loop(const bool _eflag, const bool _vflag) { } template class Coul; +} diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp index 9098aeacb1..08ceb99300 100644 --- a/lib/gpu/lal_coul_debye.cpp +++ b/lib/gpu/lal_coul_debye.cpp @@ -23,7 +23,7 @@ const char *coul_debye=0; #include "lal_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDebyeT CoulDebye extern Device device; @@ -165,3 +165,4 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class CoulDebye; +} diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp index 32c4342fbe..fe1fbfede7 100644 --- a/lib/gpu/lal_coul_dsf.cpp +++ b/lib/gpu/lal_coul_dsf.cpp @@ -23,7 +23,7 @@ const char *coul_dsf=0; #include "lal_coul_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDSFT CoulDSF extern Device device; @@ -151,3 +151,4 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) { } template class CoulDSF; +} diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp index b4c6a44d2f..02097a2c61 100644 --- a/lib/gpu/lal_coul_long.cpp +++ b/lib/gpu/lal_coul_long.cpp @@ -23,7 +23,7 @@ const char *coul_long=0; #include "lal_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongT CoulLong extern Device pair_gpu_device; @@ -156,3 +156,4 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) { } template class CoulLong; +} diff --git a/lib/gpu/lal_coul_long_cs.cpp b/lib/gpu/lal_coul_long_cs.cpp index 7afa0ae5d2..32b5691610 100644 --- a/lib/gpu/lal_coul_long_cs.cpp +++ b/lib/gpu/lal_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *coul_long_cs=0; #include "lal_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongCST CoulLongCS extern Device pair_gpu_device; @@ -76,3 +76,4 @@ int CoulLongCST::init(const int ntypes, double **host_scale, } template class CoulLongCS; +} diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 9410cc5250..5bd306ea5b 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -30,7 +30,7 @@ const char *device=0; #include "device_cubin.h" #endif -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DeviceT Device template @@ -762,7 +762,9 @@ double DeviceT::host_memory_usage() const { template class Device; Device global_device; +} +using namespace LAMMPS_AL; int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, const int last_gpu, const int gpu_mode, const double particle_split, const int nthreads, @@ -781,4 +783,3 @@ double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom, double *virial, double &ecoul) { return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul); } - diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp index c97b76c820..b0929e2ffb 100644 --- a/lib/gpu/lal_dipole_lj.cpp +++ b/lib/gpu/lal_dipole_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_lj=0; #include "lal_dipole_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJT DipoleLJ extern Device device; @@ -168,3 +168,4 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJ; +} diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp index a33f38084f..dcf95bb126 100644 --- a/lib/gpu/lal_dipole_lj_sf.cpp +++ b/lib/gpu/lal_dipole_lj_sf.cpp @@ -23,7 +23,7 @@ const char *dipole_lj_sf=0; #include "lal_dipole_lj_sf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJSFT DipoleLJSF extern Device device; @@ -168,3 +168,4 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJSF; +} diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp index 251e1def92..9648e9b15e 100644 --- a/lib/gpu/lal_dipole_long_lj.cpp +++ b/lib/gpu/lal_dipole_long_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_long_lj=0; #include "lal_dipole_long_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLongLJT DipoleLongLJ extern Device device; @@ -171,3 +171,4 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLongLJ; +} diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp index 4f6f2d641f..c5cbc7eb53 100644 --- a/lib/gpu/lal_dpd.cpp +++ b/lib/gpu/lal_dpd.cpp @@ -23,7 +23,7 @@ const char *dpd=0; #include "lal_dpd.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DPDT DPD extern Device device; @@ -168,3 +168,4 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, } template class DPD; +} diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp index b83972f4db..8c81353f36 100644 --- a/lib/gpu/lal_eam.cpp +++ b/lib/gpu/lal_eam.cpp @@ -23,7 +23,7 @@ const char *eam=0; #include "lal_eam.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define EAMT EAM @@ -531,3 +531,4 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) { } template class EAM; +} diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp index 1ef215d7ff..2f965758eb 100644 --- a/lib/gpu/lal_gauss.cpp +++ b/lib/gpu/lal_gauss.cpp @@ -23,7 +23,7 @@ const char *gauss=0; #include "lal_gauss.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GaussT Gauss extern Device device; @@ -159,3 +159,4 @@ void GaussT::loop(const bool _eflag, const bool _vflag) { } template class Gauss; +} diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp index ba15af672e..f17fc50f5f 100644 --- a/lib/gpu/lal_gayberne.cpp +++ b/lib/gpu/lal_gayberne.cpp @@ -26,7 +26,7 @@ const char *gayberne_lj=0; #include "lal_gayberne.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GayBerneT GayBerne extern Device device; @@ -315,4 +315,4 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { } template class GayBerne; - +} diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp index 978b33e5d7..5bd015e364 100644 --- a/lib/gpu/lal_lj.cpp +++ b/lib/gpu/lal_lj.cpp @@ -23,7 +23,7 @@ const char *lj=0; #include "lal_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJT LJ extern Device device; @@ -168,3 +168,4 @@ void LJT::loop(const bool _eflag, const bool _vflag) { } template class LJ; +} diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp index 191f211ae4..6f74cd0f19 100644 --- a/lib/gpu/lal_lj96.cpp +++ b/lib/gpu/lal_lj96.cpp @@ -23,7 +23,7 @@ const char *lj96=0; #include "lal_lj96.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJ96T LJ96 extern Device device; @@ -152,3 +152,4 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) { } template class LJ96; +} diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp index 497e5989ad..24b07212ed 100644 --- a/lib/gpu/lal_lj_class2_long.cpp +++ b/lib/gpu/lal_lj_class2_long.cpp @@ -23,7 +23,7 @@ const char *lj_class2_long=0; #include "lal_lj_class2_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJClass2LongT LJClass2Long @@ -164,4 +164,4 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { } template class LJClass2Long; - +} diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp index a8255318bd..59ce9c5e61 100644 --- a/lib/gpu/lal_lj_coul.cpp +++ b/lib/gpu/lal_lj_coul.cpp @@ -23,7 +23,7 @@ const char *lj_coul=0; #include "lal_lj_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulT LJCoul extern Device device; @@ -164,3 +164,4 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) { } template class LJCoul; +} diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp index 92167f314f..556a0a5cd3 100644 --- a/lib/gpu/lal_lj_coul_debye.cpp +++ b/lib/gpu/lal_lj_coul_debye.cpp @@ -23,7 +23,7 @@ const char *lj_coul_debye=0; #include "lal_lj_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulDebyeT LJCoulDebye extern Device device; @@ -166,3 +166,4 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulDebye; +} diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp index 29d648bed2..66897a4aa7 100644 --- a/lib/gpu/lal_lj_coul_long.cpp +++ b/lib/gpu/lal_lj_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_coul_long=0; #include "lal_lj_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulLongT LJCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulLong; +} diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp index 1358de9ee1..9a17d068ec 100644 --- a/lib/gpu/lal_lj_coul_msm.cpp +++ b/lib/gpu/lal_lj_coul_msm.cpp @@ -23,7 +23,7 @@ const char *lj_coul_msm=0; #include "lal_lj_coul_msm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulMSMT LJCoulMSM extern Device device; @@ -198,3 +198,4 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulMSM; +} diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp index 21ea22845c..f8200ec037 100644 --- a/lib/gpu/lal_lj_cubic.cpp +++ b/lib/gpu/lal_lj_cubic.cpp @@ -23,7 +23,7 @@ const char *lj_cubic=0; #include "lal_lj_cubic.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCubicT LJCubic extern Device device; @@ -157,3 +157,4 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) { } template class LJCubic; +} diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp index 1efac3e821..b888f33f00 100644 --- a/lib/gpu/lal_lj_dsf.cpp +++ b/lib/gpu/lal_lj_dsf.cpp @@ -23,7 +23,7 @@ const char *lj_dsf=0; #include "lal_lj_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJDSFT LJDSF extern Device device; @@ -166,3 +166,4 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) { } template class LJDSF; +} diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp index 34a4d71c0b..1c58cecfae 100644 --- a/lib/gpu/lal_lj_expand.cpp +++ b/lib/gpu/lal_lj_expand.cpp @@ -23,7 +23,7 @@ const char *lj_expand=0; #include "lal_lj_expand.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandT LJExpand extern Device device; @@ -171,3 +171,4 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) { } template class LJExpand; +} diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp index 32a4f8120e..3e5e00ef6a 100644 --- a/lib/gpu/lal_lj_expand_coul_long.cpp +++ b/lib/gpu/lal_lj_expand_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_expand_coul_long=0; #include "lal_lj_expand_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandCoulLongT LJExpandCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJExpandCoulLong; +} diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp index 75f5a41917..0563151ddd 100644 --- a/lib/gpu/lal_lj_gromacs.cpp +++ b/lib/gpu/lal_lj_gromacs.cpp @@ -23,7 +23,7 @@ const char *lj_gromacs=0; #include "lal_lj_gromacs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJGROMACST LJGROMACS extern Device device; @@ -162,3 +162,4 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) { } template class LJGROMACS; +} diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp index 618555e38a..c6a282576c 100644 --- a/lib/gpu/lal_lj_sdk.cpp +++ b/lib/gpu/lal_lj_sdk.cpp @@ -23,7 +23,7 @@ const char *lj_sdk=0; #include "lal_lj_sdk.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMT CGCMM extern Device device; @@ -152,3 +152,4 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) { } template class CGCMM; +} diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp index 46caf6bd36..74dbfc40e3 100644 --- a/lib/gpu/lal_lj_sdk_long.cpp +++ b/lib/gpu/lal_lj_sdk_long.cpp @@ -23,7 +23,7 @@ const char *lj_sdk_long=0; #include "lal_lj_sdk_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMLongT CGCMMLong extern Device device; @@ -164,3 +164,4 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CGCMMLong; +} diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp index 1510275047..394d1f8a2f 100644 --- a/lib/gpu/lal_mie.cpp +++ b/lib/gpu/lal_mie.cpp @@ -23,7 +23,7 @@ const char *mie=0; #include "lal_mie.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MieT Mie extern Device device; @@ -150,3 +150,4 @@ void MieT::loop(const bool _eflag, const bool _vflag) { } template class Mie; +} diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp index cbdf928863..09da65d252 100644 --- a/lib/gpu/lal_morse.cpp +++ b/lib/gpu/lal_morse.cpp @@ -23,7 +23,7 @@ const char *morse=0; #include "lal_morse.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MorseT Morse extern Device device; @@ -150,4 +150,4 @@ void MorseT::loop(const bool _eflag, const bool _vflag) { } template class Morse; - +} diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index fefa1172ab..8b5012f312 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -25,7 +25,7 @@ const char *pppm_d=0; #include "lal_pppm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define PPPMT PPPM extern Device global_device; @@ -402,3 +402,4 @@ void PPPMT::compile_kernels(UCL_Device &dev) { template class PPPM; template class PPPM; +} diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp index 9513f5a633..81dc3b13a4 100644 --- a/lib/gpu/lal_re_squared.cpp +++ b/lib/gpu/lal_re_squared.cpp @@ -26,7 +26,7 @@ const char *re_squared_lj=0; #include "lal_re_squared.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define RESquaredT RESquared extern Device device; @@ -315,4 +315,4 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { } template class RESquared; - +} diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp index 727b112ea5..8e944fa0a5 100644 --- a/lib/gpu/lal_soft.cpp +++ b/lib/gpu/lal_soft.cpp @@ -23,7 +23,7 @@ const char *soft=0; #include "lal_soft.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SoftT Soft extern Device device; @@ -158,3 +158,4 @@ void SoftT::loop(const bool _eflag, const bool _vflag) { } template class Soft; +} diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 46b6382a60..5c7bd45c76 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -23,7 +23,7 @@ const char *sw=0; #include "lal_sw.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SWT SW extern Device device; @@ -262,4 +262,4 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class SW; - +} diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp index 0de59c84b2..d07b2716e4 100644 --- a/lib/gpu/lal_table.cpp +++ b/lib/gpu/lal_table.cpp @@ -23,7 +23,7 @@ const char *table=0; #include "lal_table.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TableT Table #define LOOKUP 0 @@ -337,3 +337,4 @@ void TableT::loop(const bool _eflag, const bool _vflag) { } template class Table; +} diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index ef55b98a2d..27143acb0c 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -23,7 +23,7 @@ const char *tersoff=0; #include "lal_tersoff.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffT Tersoff extern Device device; @@ -329,4 +329,4 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Tersoff; - +} diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 3cbb488cab..182859bdd4 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -23,7 +23,7 @@ const char *tersoff_mod=0; #include "lal_tersoff_mod.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffMT TersoffMod extern Device device; @@ -329,4 +329,4 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffMod; - +} diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index ebf67285ed..92db59679e 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -23,7 +23,7 @@ const char *tersoff_zbl=0; #include "lal_tersoff_zbl.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffZT TersoffZBL extern Device device; @@ -355,4 +355,4 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffZBL; - +} diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp index c7aa2cca39..9b7d42dec9 100644 --- a/lib/gpu/lal_ufm.cpp +++ b/lib/gpu/lal_ufm.cpp @@ -25,7 +25,7 @@ const char *ufm=0; #include "lal_ufm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define UFMT UFM extern Device device; @@ -170,3 +170,4 @@ void UFMT::loop(const bool _eflag, const bool _vflag) { } template class UFM; +} diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 5a01a9bd46..350ae8e8fd 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -23,7 +23,7 @@ const char *vashishta=0; #include "lal_vashishta.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define VashishtaT Vashishta extern Device device; @@ -295,4 +295,4 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Vashishta; - +} diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp index a316d195ac..453139e537 100644 --- a/lib/gpu/lal_yukawa.cpp +++ b/lib/gpu/lal_yukawa.cpp @@ -23,7 +23,7 @@ const char *yukawa=0; #include "lal_yukawa.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaT Yukawa extern Device device; @@ -147,3 +147,4 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) { } template class Yukawa; +} diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp index af29938a68..e71e962ffd 100644 --- a/lib/gpu/lal_yukawa_colloid.cpp +++ b/lib/gpu/lal_yukawa_colloid.cpp @@ -23,7 +23,7 @@ const char *yukawa_colloid=0; #include "lal_yukawa_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaColloidT YukawaColloid extern Device device; @@ -289,3 +289,4 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { } template class YukawaColloid; +} diff --git a/lib/gpu/lal_zbl.cpp b/lib/gpu/lal_zbl.cpp index 77e55a62f9..2bf3369174 100644 --- a/lib/gpu/lal_zbl.cpp +++ b/lib/gpu/lal_zbl.cpp @@ -23,7 +23,7 @@ const char *zbl=0; #include "lal_zbl.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ZBLT ZBL extern Device device; @@ -157,3 +157,4 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) { } template class ZBL; +} From 06275b03c06f3615d6442ef9243a41ffecbcae19 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Jul 2019 15:46:39 -0400 Subject: [PATCH 27/49] refactor FFT handling in CMake module for KSPACE. This also improves the FFT info output in the PPPM styles --- cmake/CMakeLists.txt | 7 ++++++- cmake/Modules/Packages/KSPACE.cmake | 28 ++++++++++++++++------------ src/KOKKOS/pppm_kokkos.cpp | 10 ++-------- src/KSPACE/pppm.cpp | 10 ++-------- src/KSPACE/pppm.h | 11 +++++++++++ src/KSPACE/pppm_disp.cpp | 10 ++-------- src/KSPACE/pppm_disp.h | 10 ++++++++++ 7 files changed, 49 insertions(+), 37 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index bde36aa896..4b528f280e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -673,5 +673,10 @@ if(PKG_KOKKOS) message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") endif() if(PKG_KSPACE) - message(STATUS "Using ${FFT} as FFT") + message(STATUS "Using ${FFT} as primary FFT library") + if(FFT_SINGLE) + message(STATUS "Using single precision FFTs") + else() + message(STATUS "Using double precision FFTs") + endif() endif() diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake index 6938a93a36..63c42baf2d 100644 --- a/cmake/Modules/Packages/KSPACE.cmake +++ b/cmake/Modules/Packages/KSPACE.cmake @@ -1,5 +1,5 @@ if(PKG_KSPACE) - option(FFT_SINGLE "Use single precision FFT instead of double" OFF) + option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF) set(FFTW "FFTW3") if(FFT_SINGLE) set(FFTW "FFTW3F") @@ -7,26 +7,30 @@ if(PKG_KSPACE) endif() find_package(${FFTW} QUIET) if(${FFTW}_FOUND) - set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package") + set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package") else() set(FFT "KISS" CACHE STRING "FFT library for KSPACE package") endif() - set(FFT_VALUES KISS ${FFTW} MKL) + set(FFT_VALUES KISS FFTW3 MKL) set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES}) validate_option(FFT FFT_VALUES) string(TOUPPER ${FFT} FFT) - if(NOT FFT STREQUAL "KISS") - find_package(${FFT} REQUIRED) - if(NOT FFT STREQUAL "FFTW3F") - add_definitions(-DFFT_FFTW) - else() - add_definitions(-DFFT_${FFT}) - endif() - include_directories(${${FFT}_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + + if(FFT STREQUAL "FFTW3") + find_package(${FFTW} REQUIRED) + add_definitions(-DFFT_FFTW3) + include_directories(${${FFTW}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES}) + elseif(FFT STREQUAL "MKL") + find_package(MKL REQUIRED) + add_definitions(-DFFT_MKL) + include_directories(${MKL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) else() + # last option is KISSFFT add_definitions(-DFFT_KISS) endif() + set(FFT_PACK "array" CACHE STRING "Optimization for FFT") set(FFT_PACK_VALUES array pointer memcpy) set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES}) diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp index 7c01adc510..c9c0d6d1d4 100644 --- a/src/KOKKOS/pppm_kokkos.cpp +++ b/src/KOKKOS/pppm_kokkos.cpp @@ -306,12 +306,6 @@ void PPPMKokkos::init() if (me == 0) { -#ifdef FFT_SINGLE - const char fft_prec[] = "single"; -#else - const char fft_prec[] = "double"; -#endif - if (screen) { fprintf(screen," G vector (1/distance) = %g\n",g_ewald); fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); @@ -320,7 +314,7 @@ void PPPMKokkos::init() estimated_accuracy); fprintf(screen," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(screen," using %s precision FFTs\n",fft_prec); + fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(screen," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } @@ -332,7 +326,7 @@ void PPPMKokkos::init() estimated_accuracy); fprintf(logfile," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(logfile," using %s precision FFTs\n",fft_prec); + fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp index 53c18804a5..1abb19e947 100644 --- a/src/KSPACE/pppm.cpp +++ b/src/KSPACE/pppm.cpp @@ -350,12 +350,6 @@ void PPPM::init() if (me == 0) { -#ifdef FFT_SINGLE - const char fft_prec[] = "single"; -#else - const char fft_prec[] = "double"; -#endif - if (screen) { fprintf(screen," G vector (1/distance) = %g\n",g_ewald); fprintf(screen," grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); @@ -364,7 +358,7 @@ void PPPM::init() estimated_accuracy); fprintf(screen," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(screen," using %s precision FFTs\n",fft_prec); + fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(screen," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } @@ -376,7 +370,7 @@ void PPPM::init() estimated_accuracy); fprintf(logfile," estimated relative force accuracy = %g\n", estimated_accuracy/two_charge_force); - fprintf(logfile," using %s precision FFTs\n",fft_prec); + fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", ngrid_max,nfft_both_max); } diff --git a/src/KSPACE/pppm.h b/src/KSPACE/pppm.h index 1ce1a0d666..6426b9c22d 100644 --- a/src/KSPACE/pppm.h +++ b/src/KSPACE/pppm.h @@ -23,11 +23,22 @@ KSpaceStyle(pppm,PPPM) #include "lmptype.h" #include +#if defined(FFT_FFTW3) +#define LMP_FFT_LIB "FFTW3" +#elif defined(FFT_MKL) +#define LMP_FFT_LIB "MKL FFT" +#else +#define LMP_FFT_LIB "KISS FFT" +#endif + #ifdef FFT_SINGLE typedef float FFT_SCALAR; +#define LMP_FFT_PREC "single" #define MPI_FFT_SCALAR MPI_FLOAT #else + typedef double FFT_SCALAR; +#define LMP_FFT_PREC "double" #define MPI_FFT_SCALAR MPI_DOUBLE #endif diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp index 45dce0895b..ba0e85bbba 100644 --- a/src/KSPACE/pppm_disp.cpp +++ b/src/KSPACE/pppm_disp.cpp @@ -474,12 +474,6 @@ void PPPMDisp::init() MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world); if (me == 0) { - #ifdef FFT_SINGLE - const char fft_prec[] = "single"; - #else - const char fft_prec[] = "double"; - #endif - if (screen) { fprintf(screen," Coulomb G vector (1/distance)= %g\n",g_ewald); fprintf(screen," Coulomb grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm); @@ -488,7 +482,7 @@ void PPPMDisp::init() acc); fprintf(screen," Coulomb estimated relative force accuracy = %g\n", acc/two_charge_force); - fprintf(screen," using %s precision FFTs\n",fft_prec); + fprintf(screen," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(screen," 3d grid and FFT values/proc = %d %d\n", ngrid_max, nfft_both_max); } @@ -501,7 +495,7 @@ void PPPMDisp::init() acc); fprintf(logfile," Coulomb estimated relative force accuracy = %g\n", acc/two_charge_force); - fprintf(logfile," using %s precision FFTs\n",fft_prec); + fprintf(logfile," using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n"); fprintf(logfile," 3d grid and FFT values/proc = %d %d\n", ngrid_max, nfft_both_max); } diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index ccbeb60f3c..8674669274 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -23,11 +23,21 @@ KSpaceStyle(pppm/disp,PPPMDisp) #include "lmptype.h" #include +#if defined(FFT_FFTW3) +#define LMP_FFT_LIB "FFTW3" +#elif defined(FFT_MKL) +#define LMP_FFT_LIB "MKL FFT" +#else +#define LMP_FFT_LIB "KISS FFT" +#endif + #ifdef FFT_SINGLE typedef float FFT_SCALAR; +#define LMP_FFT_PREC "single" #define MPI_FFT_SCALAR MPI_FLOAT #else typedef double FFT_SCALAR; +#define LMP_FFT_PREC "double" #define MPI_FFT_SCALAR MPI_DOUBLE #endif From bcf600d7814df4eefe4b73d3de7ac344a8decc16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Jul 2019 15:47:28 -0400 Subject: [PATCH 28/49] let CMake configuration default to Release with debug settings this way we can more easily get detailed stack traces from people compiling with CMake --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 4b528f280e..0f99cc6274 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -37,7 +37,7 @@ include(PreventInSourceBuilds) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) #release comes with -O3 by default - set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) + set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) From 02b0fb454f7adbb412ea3d2fd7d324ff5004446b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Jul 2019 16:34:43 -0400 Subject: [PATCH 29/49] include rmass[] in border communication. will otherwise trigger issues with fix shake. --- src/PERI/atom_vec_peri.cpp | 11 ++++++++++- src/atom_vec_ellipsoid.cpp | 11 ++++++++++- 2 files changed, 20 insertions(+), 2 deletions(-) diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 64ce323a3f..c4fa0bd43b 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -55,7 +55,7 @@ AtomVecPeri::AtomVecPeri(LAMMPS *lmp) : AtomVec(lmp) comm_f_only = 1; size_forward = 4; size_reverse = 3; - size_border = 11; + size_border = 12; size_velocity = 3; size_data_atom = 7; size_data_vel = 4; @@ -357,6 +357,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -381,6 +382,7 @@ int AtomVecPeri::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -414,6 +416,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -442,6 +445,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -463,6 +467,7 @@ int AtomVecPeri::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -497,6 +502,7 @@ int AtomVecPeri::pack_border_hybrid(int n, int *list, double *buf) for (i = 0; i < n; i++) { j = list[i]; buf[m++] = vfrac[j]; + buf[m++] = rmass[j]; buf[m++] = s0[j]; buf[m++] = x0[j][0]; buf[m++] = x0[j][1]; @@ -522,6 +528,7 @@ void AtomVecPeri::unpack_border(int n, int first, double *buf) type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; vfrac[i] = buf[m++]; + rmass[i] = buf[m++]; s0[i] = buf[m++]; x0[i][0] = buf[m++]; x0[i][1] = buf[m++]; @@ -551,6 +558,7 @@ void AtomVecPeri::unpack_border_vel(int n, int first, double *buf) type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; vfrac[i] = buf[m++]; + rmass[i] = buf[m++]; s0[i] = buf[m++]; x0[i][0] = buf[m++]; x0[i][1] = buf[m++]; @@ -576,6 +584,7 @@ int AtomVecPeri::unpack_border_hybrid(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { vfrac[i] = buf[m++]; + rmass[i] = buf[m++]; s0[i] = buf[m++]; x0[i][0] = buf[m++]; x0[i][1] = buf[m++]; diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 455e4f192f..7bb29bd6bc 100644 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -41,7 +41,7 @@ AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp) comm_x_only = comm_f_only = 0; size_forward = 7; size_reverse = 6; - size_border = 14; + size_border = 15; size_velocity = 6; size_data_atom = 7; size_data_vel = 7; @@ -544,6 +544,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -576,6 +577,7 @@ int AtomVecEllipsoid::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -618,6 +620,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -657,6 +660,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -689,6 +693,7 @@ int AtomVecEllipsoid::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -735,6 +740,7 @@ int AtomVecEllipsoid::pack_border_hybrid(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; + buf[m++] = rmass[j]; if (ellipsoid[j] < 0) buf[m++] = ubuf(0).d; else { buf[m++] = ubuf(1).d; @@ -769,6 +775,7 @@ void AtomVecEllipsoid::unpack_border(int n, int first, double *buf) tag[i] = (tagint) ubuf(buf[m++]).i; type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; + rmass[i] = buf[m++]; ellipsoid[i] = (int) ubuf(buf[m++]).i; if (ellipsoid[i] == 0) ellipsoid[i] = -1; else { @@ -812,6 +819,7 @@ void AtomVecEllipsoid::unpack_border_vel(int n, int first, double *buf) tag[i] = (tagint) ubuf(buf[m++]).i; type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; + rmass[i] = buf[m++]; ellipsoid[i] = (int) ubuf(buf[m++]).i; if (ellipsoid[i] == 0) ellipsoid[i] = -1; else { @@ -854,6 +862,7 @@ int AtomVecEllipsoid::unpack_border_hybrid(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { + rmass[i] = buf[m++]; ellipsoid[i] = (int) ubuf(buf[m++]).i; if (ellipsoid[i] == 0) ellipsoid[i] = -1; else { From 856efa28aab9a140f37875a7ed5df96419280ad0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Jul 2019 19:37:08 -0400 Subject: [PATCH 30/49] fix issue #1568 --- src/utils.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/utils.cpp b/src/utils.cpp index bbda22f24c..34e6e6fae6 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -13,6 +13,7 @@ #include #include +#include #include "utils.h" #include "lammps.h" #include "error.h" From 60ebc08d0f6da5b9b74011b9728c069cb6973cee Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 17 Jul 2019 21:49:26 -0600 Subject: [PATCH 31/49] Commit JT 071719 - added doc for read_data spin - corrected an error in pack/unpack data hybrid - added mask flags in fix_nve_spin::initial_integrate - removed spin renormalization in min_spin (was causing a bug) --- doc/src/read_data.txt | 3 ++ src/SPIN/atom_vec_spin.cpp | 18 +++++------ src/SPIN/fix_nve_spin.cpp | 66 +++++++++++++++++++++++--------------- src/SPIN/min_spin.cpp | 6 ---- 4 files changed, 53 insertions(+), 40 deletions(-) diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 62112ea886..5fb91ba797 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -565,6 +565,7 @@ molecular: atom-ID molecule-ID atom-type x y z peri: atom-ID atom-type volume density x y z smd: atom-ID atom-type molecule volume mass kernel-radius contact-radius x y z sphere: atom-ID atom-type diameter density x y z +spin: atom-ID atom-type sp x y z spx spy spz template: atom-ID molecule-ID template-index template-atom atom-type x y z tri: atom-ID molecule-ID atom-type triangleflag density x y z wavepacket: atom-ID atom-type charge spin eradius etag cs_re cs_im x y z @@ -595,6 +596,8 @@ mux,muy,muz = components of dipole moment of atom (dipole units) q = charge on atom (charge units) rho = density (need units) for SPH particles spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) +sp = norm of magnetic spin of atom (in number of Bohr magnetons) +spx,spy,spz = components of magnetic spin of atom (adim normalized vector) template-atom = which atom within a template molecule the atom is template-index = which molecule within the molecule template the atom is part of theta = internal temperature of a DPD particle diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 5b4173509f..8cc38dbc15 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -263,10 +263,10 @@ int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; + buf[m++] = sp[j][3]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; } return m; } @@ -321,10 +321,10 @@ int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { + sp[i][3] = buf[m++]; sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; } return m; } @@ -524,10 +524,10 @@ int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; + buf[m++] = sp[j][3]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; } return m; @@ -603,10 +603,10 @@ int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { + sp[i][3] = buf[m++]; sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; } return m; @@ -894,10 +894,10 @@ void AtomVecSpin::pack_data(double **buf) int AtomVecSpin::pack_data_hybrid(int i, double *buf) { - buf[0] = sp[i][0]; - buf[1] = sp[i][1]; - buf[2] = sp[i][2]; - buf[3] = sp[i][3]; + buf[0] = sp[i][3]; + buf[1] = sp[i][0]; + buf[2] = sp[i][1]; + buf[3] = sp[i][2]; return 4; } @@ -924,7 +924,7 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3],buf[4]); + fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); return 4; } diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 595ddb0cc2..b992f17cc3 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -312,29 +312,37 @@ void FixNVESpin::initial_integrate(int /*vflag*/) comm->forward_comm(); int i = stack_foot[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = forward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = forward_stacks[i]; + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); int i = stack_head[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = backward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = backward_stacks[i]; + } } } } else if (sector_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } } else error->all(FLERR,"Illegal fix NVE/spin command"); @@ -357,29 +365,37 @@ void FixNVESpin::initial_integrate(int /*vflag*/) comm->forward_comm(); int i = stack_foot[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = forward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = forward_stacks[i]; + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); int i = stack_head[j]; while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); - i = backward_stacks[i]; + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + i = backward_stacks[i]; + } } } } else if (sector_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1 - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal-1 - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i); + if (mask[i] & groupbit) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } } } else error->all(FLERR,"Illegal fix NVE/spin command"); @@ -613,11 +629,11 @@ void FixNVESpin::AdvanceSingleSpin(int i) // renormalization (check if necessary) - //msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; - //scale = 1.0/sqrt(msq); - //sp[i][0] *= scale; - //sp[i][1] *= scale; - //sp[i][2] *= scale; + // msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; + // scale = 1.0/sqrt(msq); + // sp[i][0] *= scale; + // sp[i][1] *= scale; + // sp[i][2] *= scale; // comm. sp[i] to atoms with same tag (for serial algo) diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 2bddc110e7..dda414ff97 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -287,12 +287,6 @@ void MinSpin::advance_spins(double dts) // renormalization (check if necessary) - msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; - scale = 1.0/sqrt(msq); - sp[i][0] *= scale; - sp[i][1] *= scale; - sp[i][2] *= scale; - // no comm. to atoms with same tag // because no need for simplecticity } From 22b73a316fb59f691660ba2c404b1c36a3ce49bc Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 17 Jul 2019 22:15:23 -0600 Subject: [PATCH 32/49] Commit2 JT 071719 - added 'magnetons' to false-positive for doc --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 9a46983539..da5c869075 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1521,6 +1521,7 @@ Magdeburg magelec Maginn magneton +magnetons mainboard mainboards makefile From e5fffa59ef5e244f5516415ef5822ce8d645cde6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 18 Jul 2019 15:29:45 -0600 Subject: [PATCH 33/49] Add optimized version of Kokkos SNAP --- src/KOKKOS/pair_snap_kokkos.h | 50 ++- src/KOKKOS/pair_snap_kokkos_impl.h | 431 +++++++++--------- src/KOKKOS/sna_kokkos.h | 97 ++-- src/KOKKOS/sna_kokkos_impl.h | 681 ++++++++++------------------- 4 files changed, 527 insertions(+), 732 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h index 8be0bf9afb..2193e9ff24 100644 --- a/src/KOKKOS/pair_snap_kokkos.h +++ b/src/KOKKOS/pair_snap_kokkos.h @@ -31,10 +31,17 @@ PairStyle(snap/kk/host,PairSNAPKokkos) namespace LAMMPS_NS { template -struct TagPairSNAPCompute{}; +struct TagPairSNAPComputeForce{}; struct TagPairSNAPBeta{}; -struct TagPairSNAPBispectrum{}; +struct TagPairSNAPComputeNeigh{}; +struct TagPairSNAPPreUi{}; +struct TagPairSNAPComputeUi{}; +struct TagPairSNAPComputeZi{}; +struct TagPairSNAPComputeBi{}; +struct TagPairSNAPComputeYi{}; +struct TagPairSNAPComputeDuidrj{}; +struct TagPairSNAPComputeDeidrj{}; template class PairSNAPKokkos : public PairSNAP { @@ -56,18 +63,39 @@ public: template KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team) const; + void operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team) const; template KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT&) const; + void operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT&) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy::member_type& team) const; + + KOKKOS_INLINE_FUNCTION + void operator() (TagPairSNAPComputeDeidrj,const typename Kokkos::TeamPolicy::member_type& team) const; KOKKOS_INLINE_FUNCTION void operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy::member_type& team) const; - KOKKOS_INLINE_FUNCTION - void operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy::member_type& team) const; - template KOKKOS_INLINE_FUNCTION void v_tally_xyz(EV_FLOAT &ev, const int &i, const int &j, @@ -90,15 +118,10 @@ protected: t_dbvec dbvec; SNAKokkos snaKK; - // How much parallelism to use within an interaction - int vector_length,team_size; - int team_scratch_size; - int thread_scratch_size; + int inum,max_neighs,chunk_offset; int eflag,vflag; - void compute_beta(); - void compute_bispectrum(); void allocate(); //void read_files(char *, char *); /*template @@ -131,6 +154,7 @@ inline double dist2(double* x,double* y); Kokkos::View d_wjelem; // elements weights Kokkos::View d_coeffelem; // element bispectrum coefficients Kokkos::View d_map; // mapping from atom types to elements + Kokkos::View d_ninside; // ninside for all atoms in list Kokkos::View d_beta; // betas for all atoms in list Kokkos::View d_bispectrum; // bispectrum components for all atoms in list diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 8d72d1fac4..645521a17b 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -57,7 +57,6 @@ PairSNAPKokkos::PairSNAPKokkos(LAMMPS *lmp) : PairSNAP(lmp) datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - vector_length = 8; k_cutsq = tdual_fparams("PairSNAPKokkos::cutsq",atom->ntypes+1,atom->ntypes+1); auto d_cutsq = k_cutsq.template view(); rnd_cutsq = d_cutsq; @@ -164,7 +163,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - int inum = list->inum; + inum = list->inum; need_dup = lmp->kokkos->need_dup(); if (need_dup) { @@ -181,70 +180,112 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) const int num_neighs = neighs_i.get_num_neighs(); if (max_neighs(k_list), Kokkos::Experimental::Max(max_neighs)); - snaKK.nmax = max_neighs; - - team_scratch_size = snaKK.size_team_scratch_arrays(); - thread_scratch_size = snaKK.size_thread_scratch_arrays(); - - //printf("Sizes: %i %i\n",team_scratch_size/1024,thread_scratch_size/1024); + int vector_length = 1; + int ui_vector_length = 1; + int team_size = 1; + int yi_team_size = 1; int team_size_max = Kokkos::TeamPolicy::team_size_max(*this); - vector_length = 8; #ifdef KOKKOS_ENABLE_CUDA team_size = 32;//max_neighs; if (team_size*vector_length > team_size_max) team_size = team_size_max/vector_length; -#else - team_size = 1; + + yi_team_size = 256; + if (yi_team_size*vector_length > team_size_max) + yi_team_size = team_size_max/vector_length; + + ui_vector_length = 8; + if (team_size*ui_vector_length > team_size_max) + team_size = team_size_max/ui_vector_length; #endif - if (beta_max < list->inum) { - d_beta = Kokkos::View("PairSNAPKokkos:beta", - list->inum,ncoeff); - d_bispectrum = Kokkos::View("PairSNAPKokkos:bispectrum", - list->inum,ncoeff); - beta_max = list->inum; + if (beta_max < inum) { + beta_max = inum; + d_beta = Kokkos::View("PairSNAPKokkos:beta",inum,ncoeff); + d_ninside = Kokkos::View("PairSNAPKokkos:ninside",inum); } - // compute dE_i/dB_i = beta_i for all i in list + int chunk_size = 2000; + chunk_offset = 0; - if (quadraticflag || eflag) - compute_bispectrum(); - compute_beta(); + snaKK.grow_rij(chunk_size,max_neighs); EV_FLOAT ev; - if (eflag) { - if (neighflag == HALF) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_reduce(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this,ev); - } else if (neighflag == HALFTHREAD) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_reduce(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this,ev); + while (chunk_offset < inum) { // chunk up loop to prevent running out of memory + + EV_FLOAT ev_tmp; + + if (chunk_size > inum - chunk_offset) + chunk_size = inum - chunk_offset; + + //ComputeNeigh + typename Kokkos::TeamPolicy policy_neigh(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this); + + //PreUi + typename Kokkos::TeamPolicy policy_preui(chunk_size,team_size,vector_length); + Kokkos::parallel_for("PreUi",policy_preui,*this); + + //ComputeUi + typename Kokkos::TeamPolicy policy_ui(((inum+team_size-1)/team_size)*max_neighs,team_size,ui_vector_length); + Kokkos::parallel_for("ComputeUi",policy_ui,*this); + + //Compute bispectrum + if (quadraticflag || eflag) { + //ComputeZi + typename Kokkos::TeamPolicy policy_zi(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeZi",policy_zi,*this); + + //ComputeBi + typename Kokkos::TeamPolicy policy_bi(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeBi",policy_bi,*this); } - } else { - if (neighflag == HALF) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); - } else if (neighflag == HALFTHREAD) { - typename Kokkos::TeamPolicy > policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); + + //Compute beta = dE_i/dB_i for all i in list + typename Kokkos::TeamPolicy policy_beta(chunk_size,team_size,vector_length); + Kokkos::parallel_for("ComputeBeta",policy_beta,*this); + + //ComputeYi + typename Kokkos::TeamPolicy policy_yi(chunk_size,yi_team_size,vector_length); + Kokkos::parallel_for("ComputeYi",policy_yi,*this); + + //ComputeDuidrj + typename Kokkos::TeamPolicy policy_duidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length); + Kokkos::parallel_for("ComputeDuidrj",policy_duidrj,*this); + + //ComputeDeidrj + typename Kokkos::TeamPolicy policy_deidrj(((inum+team_size-1)/team_size)*max_neighs,team_size,vector_length); + Kokkos::parallel_for("ComputeDeidrj",policy_deidrj,*this); + + //ComputeForce + if (eflag) { + if (neighflag == HALF) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_reduce(policy_force + ,*this,ev_tmp); + } else if (neighflag == HALFTHREAD) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_reduce(policy_force + ,*this,ev_tmp); + } + } else { + if (neighflag == HALF) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_for(policy_force + ,*this); + } else if (neighflag == HALFTHREAD) { + typename Kokkos::TeamPolicy > policy_force(chunk_size,team_size,vector_length); + Kokkos::parallel_for(policy_force + ,*this); + } } - } + ev += ev_tmp; + chunk_offset += chunk_size; + } // end while if (need_dup) Kokkos::Experimental::contribute(f, dup_f); @@ -284,32 +325,19 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) } } -/* ---------------------------------------------------------------------- - compute beta -------------------------------------------------------------------------- */ - -template -void PairSNAPKokkos::compute_beta() -{ - // TODO: use RangePolicy instead, or thread over ncoeff? - int inum = list->inum; - typename Kokkos::TeamPolicy policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); -} - /* ---------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy::member_type& team) const { + // TODO: use RangePolicy instead, or thread over ncoeff? const int ii = team.league_rank(); - const int i = d_ilist[ii]; + const int i = d_ilist[ii + chunk_offset]; const int itype = type[i]; const int ielem = d_map[itype]; + SNAKokkos my_sna = snaKK; + Kokkos::View> d_coeffi(d_coeffelem,ielem,Kokkos::ALL); @@ -319,11 +347,11 @@ void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokk if (quadraticflag) { int k = ncoeff+1; for (int icoeff = 0; icoeff < ncoeff; icoeff++) { - double bveci = d_bispectrum(ii,icoeff); + double bveci = my_sna.blist(ii,icoeff); d_beta(ii,icoeff) += d_coeffi[k]*bveci; k++; for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) { - double bvecj = d_bispectrum(ii,jcoeff); + double bvecj = my_sna.blist(ii,jcoeff); d_beta(ii,icoeff) += d_coeffi[k]*bvecj; d_beta(ii,jcoeff) += d_coeffi[k]*bveci; k++; @@ -332,105 +360,6 @@ void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokk } } -/* ---------------------------------------------------------------------- - compute bispectrum -------------------------------------------------------------------------- */ - -template -void PairSNAPKokkos::compute_bispectrum() -{ - int inum = list->inum; - typename Kokkos::TeamPolicy policy(inum,team_size,vector_length); - Kokkos::parallel_for(policy - .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size)) - .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size)) - ,*this); -} - -/* ---------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPBispectrum,const typename Kokkos::TeamPolicy::member_type& team) const { - - const int ii = team.league_rank(); - const int i = d_ilist[ii]; - SNAKokkos my_sna(snaKK,team); - const double xtmp = x(i,0); - const double ytmp = x(i,1); - const double ztmp = x(i,2); - const int itype = type[i]; - const int ielem = d_map[itype]; - const double radi = d_radelem[ielem]; - - const int num_neighs = d_numneigh[i]; - - // rij[][3] = displacements between atom I and those neighbors - // inside = indices of neighbors of I within cutoff - // wj = weights for neighbors of I within cutoff - // rcutij = cutoffs for neighbors of I within cutoff - // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi - - int ninside = 0; - Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team,num_neighs), - [&] (const int jj, int& count) { - Kokkos::single(Kokkos::PerThread(team), [&] (){ - T_INT j = d_neighbors(i,jj); - const F_FLOAT dx = x(j,0) - xtmp; - const F_FLOAT dy = x(j,1) - ytmp; - const F_FLOAT dz = x(j,2) - ztmp; - - const int jtype = type(j); - const F_FLOAT rsq = dx*dx + dy*dy + dz*dz; - const int elem_j = d_map[jtype]; - - if ( rsq < rnd_cutsq(itype,jtype) ) - count++; - }); - },ninside); - - if (team.team_rank() == 0) - Kokkos::parallel_scan(Kokkos::ThreadVectorRange(team,num_neighs), - [&] (const int jj, int& offset, bool final) { - //for (int jj = 0; jj < num_neighs; jj++) { - T_INT j = d_neighbors(i,jj); - const F_FLOAT dx = x(j,0) - xtmp; - const F_FLOAT dy = x(j,1) - ytmp; - const F_FLOAT dz = x(j,2) - ztmp; - - const int jtype = type(j); - const F_FLOAT rsq = dx*dx + dy*dy + dz*dz; - const int elem_j = d_map[jtype]; - - if ( rsq < rnd_cutsq(itype,jtype) ) { - if (final) { - my_sna.rij(offset,0) = dx; - my_sna.rij(offset,1) = dy; - my_sna.rij(offset,2) = dz; - my_sna.inside[offset] = j; - my_sna.wj[offset] = d_wjelem[elem_j]; - my_sna.rcutij[offset] = (radi + d_radelem[elem_j])*rcutfac; - } - offset++; - } - }); - team.team_barrier(); - - // compute Ui, Zi, and Bi for atom I - - my_sna.compute_ui(team,ninside); - team.team_barrier(); - - my_sna.compute_zi(team); - team.team_barrier(); - - my_sna.compute_bi(team); - team.team_barrier(); - - for (int icoeff = 0; icoeff < ncoeff; icoeff++) - d_bispectrum(ii,icoeff) = my_sna.blist[icoeff]; -} - /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -496,30 +425,21 @@ void PairSNAPKokkos::coeff(int narg, char **arg) Kokkos::deep_copy(d_coeffelem,h_coeffelem); Kokkos::deep_copy(d_map,h_map); - // allocate memory for per OpenMP thread data which - // is wrapped into the sna class - snaKK = SNAKokkos(rfac0,twojmax, rmin0,switchflag,bzeroflag); - snaKK.grow_rij(0); + snaKK.grow_rij(0,0); snaKK.init(); } /* ---------------------------------------------------------------------- */ template -template KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT& ev) const { - - // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial - - auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); - auto a_f = v_f.template access::value>(); +void PairSNAPKokkos::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy::member_type& team) const { const int ii = team.league_rank(); - const int i = d_ilist[ii]; - SNAKokkos my_sna(snaKK,team); + const int i = d_ilist[ii + chunk_offset]; + SNAKokkos my_sna = snaKK; const double xtmp = x(i,0); const double ytmp = x(i,1); const double ztmp = x(i,2); @@ -553,6 +473,8 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute::operator() (TagPairSNAPCompute +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy::member_type& team) const { + const int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.pre_ui(team,ii); +} - my_sna.compute_ui(team,ninside); - team.team_barrier(); +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeUi,const typename Kokkos::TeamPolicy::member_type& team) const { + SNAKokkos my_sna = snaKK; - // for neighbors of I within cutoff: - // compute Fij = dEi/dRj = -dEi/dRi - // add to Fi, subtract from Fj + // Extract the atom number + const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + if (ii >= inum) return; - my_sna.compute_yi(team,d_beta,ii); - team.team_barrier(); + // Extract the neighbor number + const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int ninside = d_ninside(ii); + if (jj >= ninside) return; - Kokkos::View> - d_coeffi(d_coeffelem,ielem,Kokkos::ALL); + my_sna.compute_ui(team,ii,jj); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy::member_type& team) const { + const int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.compute_yi(team,ii,d_beta); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy::member_type& team) const { + const int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.compute_zi(team,ii); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy::member_type& team) const { + const int ii = team.league_rank(); + SNAKokkos my_sna = snaKK; + my_sna.compute_bi(team,ii); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeDuidrj,const typename Kokkos::TeamPolicy::member_type& team) const { + SNAKokkos my_sna = snaKK; + + // Extract the atom number + const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + if (ii >= inum) return; + + // Extract the neighbor number + const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int ninside = d_ninside(ii); + if (jj >= ninside) return; + + my_sna.compute_duidrj(team,ii,jj); +} + +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeDeidrj,const typename Kokkos::TeamPolicy::member_type& team) const { + SNAKokkos my_sna = snaKK; + + // Extract the atom number + const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + if (ii >= inum) return; + + // Extract the neighbor number + const int jj = team.league_rank() / ((inum+team.team_size()-1)/team.team_size()); + const int ninside = d_ninside(ii); + if (jj >= ninside) return; + + my_sna.compute_deidrj(team,ii,jj); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairSNAPKokkos::operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team, EV_FLOAT& ev) const { + + // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial + + auto v_f = ScatterViewHelper::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); + auto a_f = v_f.template access::value>(); + + const int ii = team.league_rank(); + const int i = d_ilist[ii + chunk_offset]; + SNAKokkos my_sna = snaKK; + const int ninside = d_ninside(ii); Kokkos::parallel_for (Kokkos::TeamThreadRange(team,ninside), [&] (const int jj) { - //for (int jj = 0; jj < ninside; jj++) { - int j = my_sna.inside[jj]; - - my_sna.compute_duidrj(team,&my_sna.rij(jj,0), - my_sna.wj[jj],my_sna.rcutij[jj],jj); + int j = my_sna.inside(ii,jj); F_FLOAT fij[3]; - my_sna.compute_deidrj(team,fij); + fij[0] = my_sna.dedr(ii,jj,0); + fij[1] = my_sna.dedr(ii,jj,1); + fij[2] = my_sna.dedr(ii,jj,2); Kokkos::single(Kokkos::PerThread(team), [&] (){ a_f(i,0) += fij[0]; @@ -620,8 +623,8 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute(ev,i,j, fij[0],fij[1],fij[2], - -my_sna.rij(jj,0),-my_sna.rij(jj,1), - -my_sna.rij(jj,2)); + -my_sna.rij(ii,jj,0),-my_sna.rij(ii,jj,1), + -my_sna.rij(ii,jj,2)); } } @@ -633,6 +636,11 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute> + d_coeffi(d_coeffelem,ielem,Kokkos::ALL); + Kokkos::single(Kokkos::PerTeam(team), [&] () { // evdwl = energy of atom I, sum over coeffs_k * Bi_k @@ -640,21 +648,21 @@ void PairSNAPKokkos::operator() (TagPairSNAPCompute::operator() (TagPairSNAPCompute template KOKKOS_INLINE_FUNCTION -void PairSNAPKokkos::operator() (TagPairSNAPCompute,const typename Kokkos::TeamPolicy >::member_type& team) const { +void PairSNAPKokkos::operator() (TagPairSNAPComputeForce,const typename Kokkos::TeamPolicy >::member_type& team) const { EV_FLOAT ev; - this->template operator()(TagPairSNAPCompute(), team, ev); + this->template operator()(TagPairSNAPComputeForce(), team, ev); } /* ---------------------------------------------------------------------- */ @@ -738,4 +746,5 @@ double PairSNAPKokkos::memory_usage() bytes += snaKK.memory_usage(); return bytes; } + } diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h index a53a614229..2dbfdcb47c 100644 --- a/src/KOKKOS/sna_kokkos.h +++ b/src/KOKKOS/sna_kokkos.h @@ -25,6 +25,9 @@ namespace LAMMPS_NS { +typedef double SNAreal; +typedef struct { SNAreal re, im; } SNAcomplex; + struct SNAKK_ZINDICES { int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju; }; @@ -39,12 +42,22 @@ class SNAKokkos { public: typedef Kokkos::View t_sna_1i; typedef Kokkos::View t_sna_1d; - typedef Kokkos::View > t_sna_1d_atomic; - typedef Kokkos::View t_sna_2d; - typedef Kokkos::View t_sna_3d; - typedef Kokkos::View t_sna_4d; - typedef Kokkos::View t_sna_3d3; - typedef Kokkos::View t_sna_5d; + typedef Kokkos::View > t_sna_1d_atomic; + typedef Kokkos::View t_sna_2i; + typedef Kokkos::View t_sna_2d; + typedef Kokkos::View t_sna_3d; + typedef Kokkos::View t_sna_4d; + typedef Kokkos::View t_sna_3d3; + typedef Kokkos::View t_sna_5d; + + typedef Kokkos::View t_sna_1c; + typedef Kokkos::View > t_sna_1c_atomic; + typedef Kokkos::View t_sna_2c; + typedef Kokkos::View t_sna_2c_cpu; + typedef Kokkos::View t_sna_3c; + typedef Kokkos::View t_sna_4c; + typedef Kokkos::View t_sna_3c3; + typedef Kokkos::View t_sna_5c; inline SNAKokkos() {}; @@ -63,36 +76,31 @@ inline inline void init(); // -inline - T_INT size_team_scratch_arrays(); - -inline - T_INT size_thread_scratch_arrays(); - double memory_usage(); int ncoeff; // functions for bispectrum coefficients - KOKKOS_INLINE_FUNCTION - void compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP + void pre_ui(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_zi(const typename Kokkos::TeamPolicy::member_type& team); // ForceSNAP + void compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int, int); // ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_yi(const typename Kokkos::TeamPolicy::member_type& team, - const Kokkos::View &beta, const int ii); // ForceSNAP + void compute_ui_orig(const typename Kokkos::TeamPolicy::member_type& team, int, int); // ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_bi(const typename Kokkos::TeamPolicy::member_type& team); // ForceSNAP + void compute_zi(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP + KOKKOS_INLINE_FUNCTION + void compute_yi(const typename Kokkos::TeamPolicy::member_type& team, int, + const Kokkos::View &beta); // ForceSNAP + KOKKOS_INLINE_FUNCTION + void compute_bi(const typename Kokkos::TeamPolicy::member_type& team, int); // ForceSNAP // functions for derivatives KOKKOS_INLINE_FUNCTION - void compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, double*, double, double, int); //ForceSNAP + void compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, int, int); //ForceSNAP KOKKOS_INLINE_FUNCTION - void compute_dbidrj(const typename Kokkos::TeamPolicy::member_type& team); //ForceSNAP - KOKKOS_INLINE_FUNCTION - void compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, double *); // ForceSNAP + void compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, int, int); // ForceSNAP KOKKOS_INLINE_FUNCTION double compute_sfac(double, double); // add_uarraytot, compute_duarray KOKKOS_INLINE_FUNCTION @@ -109,29 +117,26 @@ inline // Per InFlight Particle - t_sna_2d rij; - t_sna_1i inside; - t_sna_1d wj; - t_sna_1d rcutij; - int nmax; + t_sna_3d rij; + t_sna_2i inside; + t_sna_2d wj; + t_sna_2d rcutij; + t_sna_3d dedr; + int natom, nmax; - void grow_rij(int); + void grow_rij(int, int); int twojmax, diagonalstyle; - // Per InFlight Particle - t_sna_1d blist; - t_sna_1d ulisttot_r, ulisttot_i; - t_sna_1d_atomic ulisttot_r_a, ulisttot_i_a; - t_sna_1d zlist_r, zlist_i; - t_sna_2d ulist_r_ij, ulist_i_ij; + + t_sna_2d blist; + t_sna_2c_cpu ulisttot; + t_sna_2c zlist; - // Per InFlight Interaction - t_sna_1d ulist_r, ulist_i; - t_sna_1d_atomic ylist_r, ylist_i; + t_sna_3c ulist; + t_sna_2c ylist; // derivatives of data - t_sna_2d dulist_r, dulist_i; - t_sna_2d dblist; + t_sna_4c dulist; private: double rmin0, rfac0; @@ -168,14 +173,14 @@ inline inline void init_rootpqarray(); // init() KOKKOS_INLINE_FUNCTION - void zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team); // compute_ui + void zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int); // compute_ui KOKKOS_INLINE_FUNCTION - void addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double); // compute_ui + void addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int, double); // compute_ui KOKKOS_INLINE_FUNCTION - void add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double, double, double, int); // compute_ui + void add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int, int, double, double, double); // compute_ui KOKKOS_INLINE_FUNCTION - void compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, + void compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, int, int, double, double, double, double, double); // compute_ui inline @@ -184,9 +189,9 @@ inline inline int compute_ncoeff(); // SNAKokkos() KOKKOS_INLINE_FUNCTION - void compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, + void compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, int, int, double, double, double, // compute_duidrj - double, double, double, double, double, int); + double, double, double, double, double); // Sets the style for the switching function // 0 = none @@ -197,7 +202,7 @@ inline double wself; int bzero_flag; // 1 if bzero subtracted from barray - Kokkos::View bzero; // array of B values for isolated atoms + Kokkos::View bzero; // array of B values for isolated atoms }; } diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h index f0d45cb5c2..36765e9cd6 100644 --- a/src/KOKKOS/sna_kokkos_impl.h +++ b/src/KOKKOS/sna_kokkos_impl.h @@ -41,8 +41,6 @@ SNAKokkos::SNAKokkos(double rfac0_in, ncoeff = compute_ncoeff(); - //create_twojmax_arrays(); - nmax = 0; build_indexlist(); @@ -63,37 +61,6 @@ SNAKokkos::SNAKokkos(double rfac0_in, } } -template -KOKKOS_INLINE_FUNCTION -SNAKokkos::SNAKokkos(const SNAKokkos& sna, const typename Kokkos::TeamPolicy::member_type& team) { - wself = sna.wself; - - rfac0 = sna.rfac0; - rmin0 = sna.rmin0; - switch_flag = sna.switch_flag; - bzero_flag = sna.bzero_flag; - - twojmax = sna.twojmax; - - ncoeff = sna.ncoeff; - nmax = sna.nmax; - idxz = sna.idxz; - idxb = sna.idxb; - idxcg_max = sna.idxcg_max; - idxu_max = sna.idxu_max; - idxz_max = sna.idxz_max; - idxb_max = sna.idxb_max; - idxcg_block = sna.idxcg_block; - idxu_block = sna.idxu_block; - idxz_block = sna.idxz_block; - idxb_block = sna.idxb_block; - cglist = sna.cglist; - rootpqarray = sna.rootpqarray; - bzero = sna.bzero; - create_team_scratch_arrays(team); - create_thread_scratch_arrays(team); -} - /* ---------------------------------------------------------------------- */ template @@ -245,18 +212,80 @@ void SNAKokkos::init() template inline -void SNAKokkos::grow_rij(int newnmax) +void SNAKokkos::grow_rij(int newnatom, int newnmax) { - if(newnmax <= nmax) return; + if(newnatom <= natom && newnmax <= nmax) return; + natom = newnatom; nmax = newnmax; + + rij = t_sna_3d("sna:rij",natom,nmax,3); + inside = t_sna_2i("sna:inside",natom,nmax); + wj = t_sna_2d("sna:wj",natom,nmax); + rcutij = t_sna_2d("sna:rcutij",natom,nmax); + dedr = t_sna_3d("sna:dedr",natom,nmax,3); + + blist = t_sna_2d("sna:blist",natom,idxb_max); + ulisttot = t_sna_2c_cpu("sna:ulisttot",natom,idxu_max); + zlist = t_sna_2c("sna:zlist",natom,idxz_max); + + ulist = t_sna_3c("sna:ulist",natom,nmax,idxu_max); + ylist = t_sna_2c("sna:ylist",natom,idxu_max); + + dulist = t_sna_4c("sna:dulist",natom,nmax,idxu_max); } + +/* ---------------------------------------------------------------------- + * compute Ui by summing over neighbors j + * ------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void SNAKokkos::pre_ui(const typename Kokkos::TeamPolicy::member_type& team, int iatom) +{ + if(team.team_rank() == 0) { + zero_uarraytot(team,iatom); + //Kokkos::single(Kokkos::PerThread(team), [&] (){ + addself_uarraytot(team,iatom,wself); + //}); + } + team.team_barrier(); +} + /* ---------------------------------------------------------------------- compute Ui by summing over neighbors j ------------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int jnum) +void SNAKokkos::compute_ui(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor) +{ + double rsq, r, x, y, z, z0, theta0; + + // utot(j,ma,mb) = 0 for all j,ma,ma + // utot(j,ma,ma) = 1 for all j,ma + // for j in neighbors of i: + // compute r0 = (x,y,z,z0) + // utot(j,ma,mb) += u(r0;j,ma,mb) for all j,ma,mb + + x = rij(iatom,jnbor,0); + y = rij(iatom,jnbor,1); + z = rij(iatom,jnbor,2); + rsq = x * x + y * y + z * z; + r = sqrt(rsq); + + theta0 = (r - rmin0) * rfac0 * MY_PI / (rcutij(iatom,jnbor) - rmin0); + // theta0 = (r - rmin0) * rscale0; + z0 = r / tan(theta0); + + compute_uarray(team, iatom, jnbor, x, y, z, z0, r); + //Kokkos::single(Kokkos::PerThread(team), [&] (){ + add_uarraytot(team, iatom, jnbor, r, wj(iatom,jnbor), rcutij(iatom,jnbor)); + //}); +} + +template +KOKKOS_INLINE_FUNCTION +void SNAKokkos::compute_ui_orig(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnum) { double rsq, r, x, y, z, z0, theta0; @@ -267,9 +296,9 @@ void SNAKokkos::compute_ui(const typename Kokkos::TeamPolicy::compute_ui(const typename Kokkos::TeamPolicy::compute_ui(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_zi(const typename Kokkos::TeamPolicy::member_type& team) +void SNAKokkos::compute_zi(const typename Kokkos::TeamPolicy::member_type& team, int iatom) { Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max), [&] (const int& jjz) { @@ -318,8 +347,8 @@ void SNAKokkos::compute_zi(const typename Kokkos::TeamPolicy::compute_zi(const typename Kokkos::TeamPolicy::compute_zi(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_yi(const typename Kokkos::TeamPolicy::member_type& team, - const Kokkos::View &beta, const int ii) +void SNAKokkos::compute_yi(const typename Kokkos::TeamPolicy::member_type& team, int iatom, + const Kokkos::View &beta) { double betaj; + const int ii = iatom; { - double* const ptr = ylist_r.data(); - Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_r.span()), + Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist.extent(1)), [&] (const int& i) { - ptr[i] = 0.0; - }); - } - { - double* const ptr = ylist_i.data(); - Kokkos::parallel_for(Kokkos::TeamThreadRange(team,ylist_i.span()), - [&] (const int& i) { - ptr[i] = 0.0; + ylist(iatom,i).re = 0.0; + ylist(iatom,i).im = 0.0; }); } + //int flopsum = 0; + Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxz_max), [&] (const int& jjz) { //for(int jjz = 0; jjz < idxz_max; jjz++) { @@ -410,18 +430,15 @@ void SNAKokkos::compute_yi(const typename Kokkos::TeamPolicy::compute_yi(const typename Kokkos::TeamPolicy::compute_yi(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, double* dedr) +void SNAKokkos::compute_deidrj(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor) { t_scalar3 sum; @@ -482,9 +501,9 @@ void SNAKokkos::compute_deidrj(const typename Kokkos::TeamPolicy::compute_deidrj(const typename Kokkos::TeamPolicy::compute_deidrj(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::member_type& team) +void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::member_type& team, int iatom) { // for j1 = 0,...,twojmax // for j2 = 0,twojmax @@ -555,8 +575,8 @@ void SNAKokkos::compute_bi(const typename Kokkos::TeamPolicy::compute_bi(const typename Kokkos::TeamPolicy::compute_bi(const typename Kokkos::TeamPolicy::compute_bi(const typename Kokkos::TeamPolicy -KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_dbidrj(const typename Kokkos::TeamPolicy::member_type& team) -{ - // for j1 = 0,...,twojmax - // for j2 = 0,twojmax - // for j = |j1-j2|,Min(twojmax,j1+j2),2 - // zdb = 0 - // for mb = 0,...,jmid - // for ma = 0,...,j - // zdb += - // Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb) - // dbdr(j1,j2,j) += 2*zdb - // zdb = 0 - // for mb1 = 0,...,j1mid - // for ma1 = 0,...,j1 - // zdb += - // Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1) - // dbdr(j1,j2,j) += 2*zdb*(j+1)/(j1+1) - // zdb = 0 - // for mb2 = 0,...,j2mid - // for ma2 = 0,...,j2 - // zdb += - // Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2) - // dbdr(j1,j2,j) += 2*zdb*(j+1)/(j2+1) - - - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxb_max), - [&] (const int& jjb) { - //for(int jjb = 0; jjb < idxb_max; jjb++) { - const int j1 = idxb[jjb].j1; - const int j2 = idxb[jjb].j2; - const int j = idxb[jjb].j; - -// dbdr = dblist(jjb); -// dbdr[0] = 0.0; -// dbdr[1] = 0.0; -// dbdr[2] = 0.0; - - t_scalar3 dbdr,sumzdu_r; - // Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb) - - int jjz = idxz_block(j1,j2,j); - int jju = idxu_block[j]; - - for(int mb = 0; 2*mb < j; mb++) - for(int ma = 0; ma <= j; ma++) { - const int jju_index = jju+mb*(j+1)+ma; - const int jjz_index = jjz+mb*(j+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } //end loop over ma mb - - // For j even, handle middle column - - if (j%2 == 0) { - int mb = j/2; - for(int ma = 0; ma <= mb; ma++) { - const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma; - const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } - int ma = mb; - const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma; - const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma; - for(int k = 0; k < 3; k++) { - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5; - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5; - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5; - } - } // end if jeven - - dbdr += 2.0*sumzdu_r; - - // Sum over Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1) - - double j1fac = (j+1)/(j1+1.0); - - jjz = idxz_block(j,j2,j1); - jju = idxu_block[j1]; - - sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0; - - for(int mb = 0; 2*mb < j1; mb++) - for(int ma = 0; ma <= j1; ma++) { - const int jju_index = jju+mb*(j1+1)+ma; - const int jjz_index = jjz+mb*(j1+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } //end loop over ma1 mb1 - - // For j1 even, handle middle column - - if (j1%2 == 0) { - const int mb = j1/2; - for(int ma = 0; ma <= mb; ma++) { - const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma; - const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } - int ma = mb; - const int jju_index = jju+(mb-1)*(j1+1)+(j1+1)+ma; - const int jjz_index = jjz+(mb-1)*(j1+1)+(j1+1)+ma; - for(int k = 0; k < 3; k++) { - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5; - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5; - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5; - } - } // end if j1even - - dbdr += 2.0*sumzdu_r*j1fac; - - // Sum over Conj(dudr(j2,ma2,mb2))*z(j1,j,j2,ma2,mb2) - - double j2fac = (j+1)/(j2+1.0); - - jjz = idxz_block(j,j1,j2); - jju = idxu_block[j2]; - - sumzdu_r.x = 0.0; sumzdu_r.y = 0.0; sumzdu_r.z = 0.0; - - for(int mb = 0; 2*mb < j2; mb++) - for(int ma = 0; ma <= j2; ma++) { - const int jju_index = jju+mb*(j2+1)+ma; - const int jjz_index = jjz+mb*(j2+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } //end loop over ma2 mb2 - - // For j2 even, handle middle column - - if (j2%2 == 0) { - const int mb = j2/2; - for(int ma = 0; ma <= mb; ma++) { - const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma; - const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma; - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz_index] + dulist_i(jju_index,0) * zlist_i[jjz_index]); - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz_index] + dulist_i(jju_index,1) * zlist_i[jjz_index]); - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz_index] + dulist_i(jju_index,2) * zlist_i[jjz_index]); - } - int ma = mb; - const int jju_index = jju+(mb-1)*(j2+1)+(j2+1)+ma; - const int jjz_index = jjz+(mb-1)*(j2+1)+(j2+1)+ma; - for(int k = 0; k < 3; k++) { - sumzdu_r.x += (dulist_r(jju_index,0) * zlist_r[jjz] + dulist_i(jju_index,0) * zlist_i[jjz_index])*0.5; - sumzdu_r.y += (dulist_r(jju_index,1) * zlist_r[jjz] + dulist_i(jju_index,1) * zlist_i[jjz_index])*0.5; - sumzdu_r.z += (dulist_r(jju_index,2) * zlist_r[jjz] + dulist_i(jju_index,2) * zlist_i[jjz_index])*0.5; - } - } // end if j2even - - dbdr += 2.0*sumzdu_r*j2fac; - dblist(jjb,0) = dbdr.x; - dblist(jjb,1) = dbdr.y; - dblist(jjb,2) = dbdr.z; - - }); //end loop over j1 j2 j -} - /* ---------------------------------------------------------------------- calculate derivative of Ui w.r.t. atom j ------------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, - double* rij, double wj, double rcut, int jj) +void SNAKokkos::compute_duidrj(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor) { double rsq, r, x, y, z, z0, theta0, cs, sn; double dz0dr; - x = rij[0]; - y = rij[1]; - z = rij[2]; + x = rij(iatom,jnbor,0); + y = rij(iatom,jnbor,1); + z = rij(iatom,jnbor,2); rsq = x * x + y * y + z * z; r = sqrt(rsq); - double rscale0 = rfac0 * MY_PI / (rcut - rmin0); + double rscale0 = rfac0 * MY_PI / (rcutij(iatom,jnbor) - rmin0); theta0 = (r - rmin0) * rscale0; cs = cos(theta0); sn = sin(theta0); z0 = r * cs / sn; dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq; - compute_duarray(team, x, y, z, z0, r, dz0dr, wj, rcut, jj); + compute_duarray(team, iatom, jnbor, x, y, z, z0, r, dz0dr, wj(iatom,jnbor), rcutij(iatom,jnbor)); } /* ---------------------------------------------------------------------- */ template KOKKOS_INLINE_FUNCTION -void SNAKokkos::zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team) +void SNAKokkos::zero_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int iatom) { { - double* const ptr = ulisttot_r.data(); - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()), + Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot.extent(1)), [&] (const int& i) { - ptr[i] = 0.0; - }); - } - { - double* const ptr = ulisttot_i.data(); - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_i.span()), - [&] (const int& i) { - ptr[i] = 0.0; + ulisttot(iatom,i).re = 0.0; + ulisttot(iatom,i).im = 0.0; }); } } @@ -822,15 +663,15 @@ void SNAKokkos::zero_uarraytot(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, double wself_in) +void SNAKokkos::addself_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int iatom, double wself_in) { Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,twojmax+1), [&] (const int& j) { //for (int j = 0; j <= twojmax; j++) int jju = idxu_block[j]; for (int ma = 0; ma <= j; ma++) { - ulisttot_r[jju] = wself_in; - ulisttot_i[jju] = 0.0; + ulisttot(iatom,jju).re = wself_in; + ulisttot(iatom,jju).im = 0.0; jju += j+2; } }); @@ -842,28 +683,15 @@ void SNAKokkos::addself_uarraytot(const typename Kokkos::TeamPolicy< template KOKKOS_INLINE_FUNCTION -void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, - double r, double wj, double rcut, int j) +void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, + double r, double wj, double rcut) { const double sfac = compute_sfac(r, rcut) * wj; - const double* const ptr_r = ulist_r.data(); - const double* const ptr_i = ulist_i.data(); - double* const ptrtot_r = ulisttot_r.data(); - double* const ptrtot_i = ulisttot_i.data(); - - Kokkos::View> - ulist_r_j(ulist_r_ij,j,Kokkos::ALL); - Kokkos::View> - ulist_i_j(ulist_i_ij,j,Kokkos::ALL); - - Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot_r.span()), + Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,ulisttot.extent(1)), [&] (const int& i) { - Kokkos::atomic_add(ptrtot_r+i, sfac * ptr_r[i]); - Kokkos::atomic_add(ptrtot_i+i, sfac * ptr_i[i]); - - ulist_r_j(i) = ulist_r(i); - ulist_i_j(i) = ulist_i(i); + Kokkos::atomic_add(&(ulisttot(iatom,i).re), sfac * ulist(iatom,jnbor,i).re); + Kokkos::atomic_add(&(ulisttot(iatom,i).im), sfac * ulist(iatom,jnbor,i).im); }); } @@ -873,7 +701,7 @@ void SNAKokkos::add_uarraytot(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, +void SNAKokkos::compute_uarray(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, double x, double y, double z, double z0, double r) { @@ -891,8 +719,8 @@ void SNAKokkos::compute_uarray(const typename Kokkos::TeamPolicy::compute_uarray(const typename Kokkos::TeamPolicy::compute_uarray(const typename Kokkos::TeamPolicy::compute_uarray(const typename Kokkos::TeamPolicy KOKKOS_INLINE_FUNCTION -void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, +void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy::member_type& team, int iatom, int jnbor, double x, double y, double z, double z0, double r, double dz0dr, - double wj, double rcut, int jj) + double wj, double rcut) { double r0inv; double a_r, a_i, b_r, b_i; @@ -1012,17 +840,12 @@ void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy> - ulist_r(ulist_r_ij,jj,Kokkos::ALL); - Kokkos::View> - ulist_i(ulist_i_ij,jj,Kokkos::ALL); - - dulist_r(0,0) = 0.0; - dulist_r(0,1) = 0.0; - dulist_r(0,2) = 0.0; - dulist_i(0,0) = 0.0; - dulist_i(0,1) = 0.0; - dulist_i(0,2) = 0.0; + dulist(iatom,jnbor,0,0).re = 0.0; + dulist(iatom,jnbor,0,1).re = 0.0; + dulist(iatom,jnbor,0,2).re = 0.0; + dulist(iatom,jnbor,0,0).im = 0.0; + dulist(iatom,jnbor,0,1).im = 0.0; + dulist(iatom,jnbor,0,2).im = 0.0; for (int j = 1; j <= twojmax; j++) { int jju = idxu_block[j]; @@ -1031,42 +854,42 @@ void SNAKokkos::compute_duarray(const typename Kokkos::TeamPolicy::compute_duarray(const typename Kokkos::TeamPolicy::compute_duarray(const typename Kokkos::TeamPolicy -KOKKOS_INLINE_FUNCTION -void SNAKokkos::create_team_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team) -{ - ulisttot_r_a = ulisttot_r = t_sna_1d(team.team_scratch(1),idxu_max); - ulisttot_i_a = ulisttot_i = t_sna_1d(team.team_scratch(1),idxu_max); - ylist_r = t_sna_1d(team.team_scratch(1),idxu_max); - ylist_i = t_sna_1d(team.team_scratch(1),idxu_max); - zlist_r = t_sna_1d(team.team_scratch(1),idxz_max); - zlist_i = t_sna_1d(team.team_scratch(1),idxz_max); - blist = t_sna_1d(team.team_scratch(1),idxb_max); - - rij = t_sna_2d(team.team_scratch(1),nmax,3); - rcutij = t_sna_1d(team.team_scratch(1),nmax); - wj = t_sna_1d(team.team_scratch(1),nmax); - inside = t_sna_1i(team.team_scratch(1),nmax); - ulist_r_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max); - ulist_i_ij = t_sna_2d(team.team_scratch(1),nmax,idxu_max); -} - -template -inline -T_INT SNAKokkos::size_team_scratch_arrays() { - T_INT size = 0; - - size += t_sna_1d::shmem_size(idxu_max)*2; // ulisttot - size += t_sna_1d::shmem_size(idxu_max)*2; // ylist - size += t_sna_1d::shmem_size(idxz_max)*2; // zlist - size += t_sna_1d::shmem_size(idxb_max); // blist - - size += t_sna_2d::shmem_size(nmax,3); // rij - size += t_sna_1d::shmem_size(nmax); // rcutij - size += t_sna_1d::shmem_size(nmax); // wj - size += t_sna_1i::shmem_size(nmax); // inside - size += t_sna_2d::shmem_size(nmax,idxu_max)*2; // ulist_ij - - return size; -} - -/* ---------------------------------------------------------------------- */ - -template -KOKKOS_INLINE_FUNCTION -void SNAKokkos::create_thread_scratch_arrays(const typename Kokkos::TeamPolicy::member_type& team) -{ - dblist = t_sna_2d(team.thread_scratch(1),idxb_max,3); - ulist_r = t_sna_1d(team.thread_scratch(1),idxu_max); - ulist_i = t_sna_1d(team.thread_scratch(1),idxu_max); - dulist_r = t_sna_2d(team.thread_scratch(1),idxu_max,3); - dulist_i = t_sna_2d(team.thread_scratch(1),idxu_max,3); -} - -template -inline -T_INT SNAKokkos::size_thread_scratch_arrays() { - T_INT size = 0; - - size += t_sna_2d::shmem_size(idxb_max,3); // dblist - size += t_sna_1d::shmem_size(idxu_max)*2; // ulist - size += t_sna_2d::shmem_size(idxu_max,3)*2; // dulist - return size; -} - /* ---------------------------------------------------------------------- factorial n, wrapper for precomputed table ------------------------------------------------------------------------- */ @@ -1558,14 +1316,13 @@ double SNAKokkos::memory_usage() bytes += jdimpq*jdimpq * sizeof(double); // pqarray bytes += idxcg_max * sizeof(double); // cglist - bytes += idxu_max * sizeof(double) * 2; // ulist - bytes += idxu_max * sizeof(double) * 2; // ulisttot - bytes += idxu_max * 3 * sizeof(double) * 2; // dulist - - bytes += idxz_max * sizeof(double) * 2; // zlist - bytes += idxb_max * sizeof(double); // blist - bytes += idxb_max * 3 * sizeof(double); // dblist - bytes += idxu_max * sizeof(double) * 2; // ylist + bytes += natom * idxu_max * sizeof(double) * 2; // ulist + bytes += natom * idxu_max * sizeof(double) * 2; // ulisttot + bytes += natom * idxu_max * 3 * sizeof(double) * 2; // dulist + + bytes += natom * idxz_max * sizeof(double) * 2; // zlist + bytes += natom * idxb_max * sizeof(double); // blist + bytes += natom * idxu_max * sizeof(double) * 2; // ylist bytes += jdim * jdim * jdim * sizeof(int); // idxcg_block bytes += jdim * sizeof(int); // idxu_block @@ -1577,11 +1334,11 @@ double SNAKokkos::memory_usage() bytes += jdim * sizeof(double); // bzero - bytes += nmax * 3 * sizeof(double); // rij - bytes += nmax * sizeof(int); // inside - bytes += nmax * sizeof(double); // wj - bytes += nmax * sizeof(double); // rcutij - bytes += nmax * idxu_max * sizeof(double) * 2; // ulist_ij + bytes += natom * nmax * 3 * sizeof(double); // rij + bytes += natom * nmax * sizeof(int); // inside + bytes += natom * nmax * sizeof(double); // wj + bytes += natom * nmax * sizeof(double); // rcutij + bytes += natom * nmax * idxu_max * sizeof(double) * 2; // ulist_ij return bytes; } From 3acb09e3b10d81ff26d1cf58996271a6dcaf6991 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 19 Jul 2019 11:09:47 +0100 Subject: [PATCH 34/49] Corrected virial, altered calculation of stacking strength --- doc/src/pair_oxdna.txt | 8 +- doc/src/pair_oxdna2.txt | 12 +- src/USER-CGDNA/bond_oxdna2_fene.cpp | 4 +- src/USER-CGDNA/bond_oxdna2_fene.h | 3 +- src/USER-CGDNA/bond_oxdna_fene.cpp | 98 +++++++++++++++- src/USER-CGDNA/bond_oxdna_fene.h | 4 +- src/USER-CGDNA/pair_oxdna2_coaxstk.cpp | 6 +- src/USER-CGDNA/pair_oxdna2_dh.cpp | 10 +- src/USER-CGDNA/pair_oxdna2_excv.cpp | 4 +- src/USER-CGDNA/pair_oxdna2_excv.h | 2 +- src/USER-CGDNA/pair_oxdna2_stk.cpp | 50 -------- src/USER-CGDNA/pair_oxdna2_stk.h | 53 --------- src/USER-CGDNA/pair_oxdna_coaxstk.cpp | 6 +- src/USER-CGDNA/pair_oxdna_excv.cpp | 44 +++---- src/USER-CGDNA/pair_oxdna_excv.h | 2 +- src/USER-CGDNA/pair_oxdna_hbond.cpp | 6 +- src/USER-CGDNA/pair_oxdna_stk.cpp | 155 ++++++++++++++++++++----- src/USER-CGDNA/pair_oxdna_stk.h | 4 +- src/USER-CGDNA/pair_oxdna_xstk.cpp | 6 +- 19 files changed, 293 insertions(+), 184 deletions(-) delete mode 100644 src/USER-CGDNA/pair_oxdna2_stk.cpp delete mode 100644 src/USER-CGDNA/pair_oxdna2_stk.h diff --git a/doc/src/pair_oxdna.txt b/doc/src/pair_oxdna.txt index b63b5371cf..dfcd93c9a8 100644 --- a/doc/src/pair_oxdna.txt +++ b/doc/src/pair_oxdna.txt @@ -23,9 +23,11 @@ style1 = {hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxs style2 = {oxdna/excv} or {oxdna/stk} or {oxdna/hbond} or {oxdna/xstk} or {oxdna/coaxstk} args = list of arguments for these particular styles :ul - {oxdna/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) :pre @@ -34,7 +36,7 @@ args = list of arguments for these particular styles :ul pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -62,7 +64,7 @@ NOTE: These pair styles have to be used together with the related oxDNA bond sty {oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and second coefficient after {oxdna/stk} (seq=seqdep and T=0.1 in the above example) +Exceptions are the first four coefficients after {oxdna/stk} (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example) and the first coefficient after {oxdna/hbond} (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt index f2963f7b17..3e462f384d 100644 --- a/doc/src/pair_oxdna2.txt +++ b/doc/src/pair_oxdna2.txt @@ -24,10 +24,12 @@ style1 = {hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/ style2 = {oxdna2/excv} or {oxdna2/stk} or {oxdna2/hbond} or {oxdna2/xstk} or {oxdna2/coaxstk} or {oxdna2/dh} args = list of arguments for these particular styles :ul - {oxdna2/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna2/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength + {oxdna2/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) {oxdna2/dh} args = T rhos qeff @@ -39,7 +41,7 @@ args = list of arguments for these particular styles :ul pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -68,8 +70,8 @@ NOTE: These pair styles have to be used together with the related oxDNA2 bond st {oxdna2/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna2/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and the second coefficient after {oxdna2/stk} (seq=seqdep and T=0.1 in the above example), -the first coefficient after {oxdna/hbond} (seq=seqdep in the above example) and the three coefficients +Exceptions are the first four coefficients after {oxdna2/stk} (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), +the first coefficient after {oxdna2/hbond} (seq=seqdep in the above example) and the three coefficients after {oxdna2/dh} (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. diff --git a/src/USER-CGDNA/bond_oxdna2_fene.cpp b/src/USER-CGDNA/bond_oxdna2_fene.cpp index 39cbb04f88..557d62aac6 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna2_fene.cpp @@ -37,8 +37,8 @@ BondOxdna2Fene::~BondOxdna2Fene() /* ---------------------------------------------------------------------- compute vector COM-sugar-phosphate backbone interaction site in oxDNA2 ------------------------------------------------------------------------- */ -void BondOxdna2Fene::compute_interaction_sites(double e1[3], - double e2[3], double r[3]) +void BondOxdna2Fene::compute_interaction_sites(double e1[3], double e2[3], + double /*e3*/[3], double r[3]) { double d_cs_x=-0.34, d_cs_y=+0.3408; diff --git a/src/USER-CGDNA/bond_oxdna2_fene.h b/src/USER-CGDNA/bond_oxdna2_fene.h index 0654c37a9c..4bcce337ed 100644 --- a/src/USER-CGDNA/bond_oxdna2_fene.h +++ b/src/USER-CGDNA/bond_oxdna2_fene.h @@ -28,7 +28,8 @@ class BondOxdna2Fene : public BondOxdnaFene { public: BondOxdna2Fene(class LAMMPS *); virtual ~BondOxdna2Fene(); - virtual void compute_interaction_sites(double *, double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, + double *); }; } diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index 8271668e3f..9d6453f5a8 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -55,8 +55,8 @@ BondOxdnaFene::~BondOxdnaFene() /* ---------------------------------------------------------------------- compute vector COM-sugar-phosphate backbone interaction site in oxDNA ------------------------------------------------------------------------- */ -void BondOxdnaFene::compute_interaction_sites(double e1[3], - double /*e2*/[3], double r[3]) +void BondOxdnaFene::compute_interaction_sites(double e1[3], double /*e2*/[3], + double /*e3*/[3], double r[3]) { double d_cs=-0.4; @@ -66,6 +66,90 @@ void BondOxdnaFene::compute_interaction_sites(double e1[3], } +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators +------------------------------------------------------------------------- */ + +void BondOxdnaFene::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, + double ebond, + double fx, double fy, double fz, + double delx, double dely, double delz) +{ + double ebondhalf,v[6]; + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) energy += ebond; + else { + ebondhalf = 0.5*ebond; + if (i < nlocal) energy += ebondhalf; + if (j < nlocal) energy += ebondhalf; + } + } + if (eflag_atom) { + ebondhalf = 0.5*ebond; + if (newton_bond || i < nlocal) eatom[i] += ebondhalf; + if (newton_bond || j < nlocal) eatom[j] += ebondhalf; + } + } + + if (vflag_either) { + v[0] = delx*fx; + v[1] = dely*fy; + v[2] = delz*fz; + v[3] = delx*fy; + v[4] = delx*fz; + v[5] = dely*fz; + + if (vflag_global) { + if (newton_bond) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } else { + if (i < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + if (j < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + vatom[i][0] += 0.5*v[0]; + vatom[i][1] += 0.5*v[1]; + vatom[i][2] += 0.5*v[2]; + vatom[i][3] += 0.5*v[3]; + vatom[i][4] += 0.5*v[4]; + vatom[i][5] += 0.5*v[5]; + } + if (newton_bond || j < nlocal) { + vatom[j][0] += 0.5*v[0]; + vatom[j][1] += 0.5*v[1]; + vatom[j][2] += 0.5*v[2]; + vatom[j][3] += 0.5*v[3]; + vatom[j][4] += 0.5*v[4]; + vatom[j][5] += 0.5*v[5]; + } + } + } +} + /* ---------------------------------------------------------------------- compute function for oxDNA FENE-bond interaction s=sugar-phosphate backbone site, b=base site, st=stacking site @@ -112,8 +196,8 @@ void BondOxdnaFene::compute(int eflag, int vflag) MathExtra::q_to_exyz(qb,bx,by,bz); // vector COM-backbone site a and b - compute_interaction_sites(ax,ay,ra_cs); - compute_interaction_sites(bx,by,rb_cs); + compute_interaction_sites(ax,ay,az,ra_cs); + compute_interaction_sites(bx,by,bz,rb_cs); // vector backbone site b to a delr[0] = x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]; @@ -182,7 +266,11 @@ void BondOxdnaFene::compute(int eflag, int vflag) } // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_bond,ebond,fbond,delr[0],delr[1],delr[2]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,ebond, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); } diff --git a/src/USER-CGDNA/bond_oxdna_fene.h b/src/USER-CGDNA/bond_oxdna_fene.h index 318ac31fc6..0c702d719a 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.h +++ b/src/USER-CGDNA/bond_oxdna_fene.h @@ -28,7 +28,8 @@ class BondOxdnaFene : public Bond { public: BondOxdnaFene(class LAMMPS *); virtual ~BondOxdnaFene(); - virtual void compute_interaction_sites(double *, double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, + double *); virtual void compute(int, int); void coeff(int, char **); void init_style(); @@ -42,6 +43,7 @@ class BondOxdnaFene : public Bond { double *k,*Delta,*r0; // FENE void allocate(); + void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); }; } diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp index dfea97f0bf..4fde5e37b4 100644 --- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp @@ -383,7 +383,11 @@ void PairOxdna2Coaxstk::compute(int eflag, int vflag) } // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index b4afad12db..ca5f44b815 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -223,10 +223,14 @@ void PairOxdna2Dh::compute(int eflag, int vflag) } - // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair, - evdwl,0.0,fpair,delr[0],delr[1],delr[2]); + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + } } diff --git a/src/USER-CGDNA/pair_oxdna2_excv.cpp b/src/USER-CGDNA/pair_oxdna2_excv.cpp index 4329fbe071..f2fb77b3b2 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna2_excv.cpp @@ -39,8 +39,8 @@ PairOxdna2Excv::~PairOxdna2Excv() /* ---------------------------------------------------------------------- compute vector COM-excluded volume interaction sites in oxDNA2 ------------------------------------------------------------------------- */ -void PairOxdna2Excv::compute_interaction_sites(double e1[3], - double e2[3], double rs[3], double rb[3]) +void PairOxdna2Excv::compute_interaction_sites(double e1[3], double e2[3], + double /*e3*/[3], double rs[3], double rb[3]) { double d_cs_x=-0.34, d_cs_y=+0.3408, d_cb=+0.4; diff --git a/src/USER-CGDNA/pair_oxdna2_excv.h b/src/USER-CGDNA/pair_oxdna2_excv.h index 33eacbed9c..d61317009b 100644 --- a/src/USER-CGDNA/pair_oxdna2_excv.h +++ b/src/USER-CGDNA/pair_oxdna2_excv.h @@ -28,7 +28,7 @@ class PairOxdna2Excv : public PairOxdnaExcv { public: PairOxdna2Excv(class LAMMPS *); virtual ~PairOxdna2Excv(); - virtual void compute_interaction_sites(double *, + virtual void compute_interaction_sites(double *, double *, double *, double *, double *); }; diff --git a/src/USER-CGDNA/pair_oxdna2_stk.cpp b/src/USER-CGDNA/pair_oxdna2_stk.cpp deleted file mode 100644 index f479572aa6..0000000000 --- a/src/USER-CGDNA/pair_oxdna2_stk.cpp +++ /dev/null @@ -1,50 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- - Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "pair_oxdna2_stk.h" - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -PairOxdna2Stk::PairOxdna2Stk(LAMMPS *lmp) : PairOxdnaStk(lmp) -{ - -} - -/* ---------------------------------------------------------------------- */ - -PairOxdna2Stk::~PairOxdna2Stk() -{ - -} - -/* ---------------------------------------------------------------------- - return temperature dependent oxDNA2 stacking strength -------------------------------------------------------------------------- */ - -double PairOxdna2Stk::stacking_strength(double T) -{ - double eps; - - eps = 1.3523 + 2.6717 * T; - - return eps; -} diff --git a/src/USER-CGDNA/pair_oxdna2_stk.h b/src/USER-CGDNA/pair_oxdna2_stk.h deleted file mode 100644 index 7654e5db2f..0000000000 --- a/src/USER-CGDNA/pair_oxdna2_stk.h +++ /dev/null @@ -1,53 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(oxdna2/stk,PairOxdna2Stk) - -#else - -#ifndef LMP_PAIR_OXDNA2_STK_H -#define LMP_PAIR_OXDNA2_STK_H - -#include "pair_oxdna_stk.h" - -namespace LAMMPS_NS { - -class PairOxdna2Stk : public PairOxdnaStk { - public: - PairOxdna2Stk(class LAMMPS *); - virtual ~PairOxdna2Stk(); - - protected: - virtual double stacking_strength(double); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -*/ diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp index 6f3fa4fa4e..6b10117f91 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp @@ -450,7 +450,11 @@ void PairOxdnaCoaxstk::compute(int eflag, int vflag) } // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f diff --git a/src/USER-CGDNA/pair_oxdna_excv.cpp b/src/USER-CGDNA/pair_oxdna_excv.cpp index 82af5ed1c7..ddfe32946c 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.cpp +++ b/src/USER-CGDNA/pair_oxdna_excv.cpp @@ -91,8 +91,8 @@ PairOxdnaExcv::~PairOxdnaExcv() /* ---------------------------------------------------------------------- compute vector COM-excluded volume interaction sites in oxDNA ------------------------------------------------------------------------- */ -void PairOxdnaExcv::compute_interaction_sites(double e1[3], - double /*e2*/[3], double rs[3], double rb[3]) +void PairOxdnaExcv::compute_interaction_sites(double e1[3], double /*e2*/[3], + double /*e3*/[3], double rs[3], double rb[3]) { double d_cs=-0.4, d_cb=+0.4; @@ -162,7 +162,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag) MathExtra::q_to_exyz(qa,ax,ay,az); // vector COM - backbone and base site a - compute_interaction_sites(ax,ay,ra_cs,ra_cb); + compute_interaction_sites(ax,ay,az,ra_cs,ra_cb); rtmp_s[0] = x[a][0] + ra_cs[0]; rtmp_s[1] = x[a][1] + ra_cs[1]; @@ -187,7 +187,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag) MathExtra::q_to_exyz(qb,bx,by,bz); // vector COM - backbone and base site b - compute_interaction_sites(bx,by,rb_cs,rb_cb); + compute_interaction_sites(bx,by,bz,rb_cs,rb_cb); // vector backbone site b to a delr_ss[0] = rtmp_s[0] - (x[b][0] + rb_cs[0]); @@ -225,14 +225,17 @@ void PairOxdnaExcv::compute(int eflag, int vflag) fpair *= factor_lj; evdwl *= factor_lj; - // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair, - evdwl,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]); - delf[0] = delr_ss[0]*fpair; delf[1] = delr_ss[1]*fpair; delf[2] = delr_ss[2]*fpair; + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; @@ -259,21 +262,20 @@ void PairOxdnaExcv::compute(int eflag, int vflag) } - // backbone-base if (rsq_sb < cutsq_sb_c[atype][btype]) { evdwl = F3(rsq_sb,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype], lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair); - // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair, - evdwl,0.0,fpair,delr_sb[0],delr_sb[1],delr_sb[2]); - delf[0] = delr_sb[0]*fpair; delf[1] = delr_sb[1]*fpair; delf[2] = delr_sb[2]*fpair; + // increment energy and virial + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; @@ -306,14 +308,14 @@ void PairOxdnaExcv::compute(int eflag, int vflag) evdwl = F3(rsq_bs,cutsq_sb_ast[atype][btype],cut_sb_c[atype][btype],lj1_sb[atype][btype], lj2_sb[atype][btype],epsilon_sb[atype][btype],b_sb[atype][btype],fpair); - // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair, - evdwl,0.0,fpair,delr_bs[0],delr_bs[1],delr_bs[2]); - delf[0] = delr_bs[0]*fpair; delf[1] = delr_bs[1]*fpair; delf[2] = delr_bs[2]*fpair; + // increment energy and virial + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; @@ -346,14 +348,14 @@ void PairOxdnaExcv::compute(int eflag, int vflag) evdwl = F3(rsq_bb,cutsq_bb_ast[atype][btype],cut_bb_c[atype][btype],lj1_bb[atype][btype], lj2_bb[atype][btype],epsilon_bb[atype][btype],b_bb[atype][btype],fpair); - // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair, - evdwl,0.0,fpair,delr_bb[0],delr_bb[1],delr_bb[2]); - delf[0] = delr_bb[0]*fpair; delf[1] = delr_bb[1]*fpair; delf[2] = delr_bb[2]*fpair; + // increment energy and virial + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; diff --git a/src/USER-CGDNA/pair_oxdna_excv.h b/src/USER-CGDNA/pair_oxdna_excv.h index 9cae6ac528..c80a112fec 100644 --- a/src/USER-CGDNA/pair_oxdna_excv.h +++ b/src/USER-CGDNA/pair_oxdna_excv.h @@ -28,7 +28,7 @@ class PairOxdnaExcv : public Pair { public: PairOxdnaExcv(class LAMMPS *); virtual ~PairOxdnaExcv(); - virtual void compute_interaction_sites(double *, double *, + virtual void compute_interaction_sites(double *, double *, double *, double *, double *); virtual void compute(int, int); void settings(int, char **); diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index 8cd28f10c8..03e83e1324 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -410,7 +410,11 @@ void PairOxdnaHbond::compute(int eflag, int vflag) } // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 93c65979ac..3c7a3f05bc 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -106,6 +106,94 @@ PairOxdnaStk::~PairOxdnaStk() } } +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators + + NOTE: Although this is a pair style interaction, the algorithm below + follows the virial incrementation of the bond style. This is because + the bond topology is used in the main compute loop. +------------------------------------------------------------------------- */ + +void PairOxdnaStk::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, + double evdwl, + double fx, double fy, double fz, + double delx, double dely, double delz) +{ + double evdwlhalf,v[6]; + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) eng_vdwl += evdwl; + else { + evdwlhalf = 0.5*evdwl; + if (i < nlocal) eng_vdwl += evdwlhalf; + if (j < nlocal) eng_vdwl += evdwlhalf; + } + } + if (eflag_atom) { + evdwlhalf = 0.5*evdwl; + if (newton_bond || i < nlocal) eatom[i] += evdwlhalf; + if (newton_bond || j < nlocal) eatom[j] += evdwlhalf; + } + } + + if (vflag_either) { + v[0] = delx*fx; + v[1] = dely*fy; + v[2] = delz*fz; + v[3] = delx*fy; + v[4] = delx*fz; + v[5] = dely*fz; + + if (vflag_global) { + if (newton_bond) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } else { + if (i < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + if (j < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + vatom[i][0] += 0.5*v[0]; + vatom[i][1] += 0.5*v[1]; + vatom[i][2] += 0.5*v[2]; + vatom[i][3] += 0.5*v[3]; + vatom[i][4] += 0.5*v[4]; + vatom[i][5] += 0.5*v[5]; + } + if (newton_bond || j < nlocal) { + vatom[j][0] += 0.5*v[0]; + vatom[j][1] += 0.5*v[1]; + vatom[j][2] += 0.5*v[2]; + vatom[j][3] += 0.5*v[3]; + vatom[j][4] += 0.5*v[4]; + vatom[j][5] += 0.5*v[5]; + } + } + } +} + /* ---------------------------------------------------------------------- compute function for oxDNA pair interactions s=sugar-phosphate backbone site, b=base site, st=stacking site @@ -295,9 +383,6 @@ void PairOxdnaStk::compute(int eflag, int vflag) // early rejection criterium if (evdwl) { - // increment energy - if (evflag) ev_tally(a,b,nlocal,newton_bond,evdwl,0.0,0.0,0.0,0.0,0.0); - df1 = DF1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype], cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype], b_st_lo[atype][btype], b_st_hi[atype][btype]); @@ -366,7 +451,7 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - // increment forces, torques and virial + // increment forces and torques if (newton_bond || a < nlocal) { @@ -402,7 +487,12 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]); + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,evdwl, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // force, torque and virial contribution for forces between backbone sites @@ -444,7 +534,7 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - // increment forces, torques and virial + // increment forces and torques if (newton_bond || a < nlocal) { @@ -480,8 +570,9 @@ void PairOxdnaStk::compute(int eflag, int vflag) } - if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]); - + // increment virial only + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f @@ -656,11 +747,11 @@ void PairOxdnaStk::settings(int narg, char **/*arg*/) return temperature dependent oxDNA stacking strength ------------------------------------------------------------------------- */ -double PairOxdnaStk::stacking_strength(double T) +double PairOxdnaStk::stacking_strength(double xi_st, double kappa_st, double T) { double eps; - eps = 1.3448 + 2.6568 * T; + eps = xi_st + kappa_st * T; return eps; } @@ -673,7 +764,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) { int count; - if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); + if (narg != 24) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; @@ -683,7 +774,7 @@ void PairOxdnaStk::coeff(int narg, char **arg) // stacking interaction count = 0; - double T, epsilon_st_one, a_st_one, b_st_lo_one, b_st_hi_one; + double T, epsilon_st_one, xi_st_one, kappa_st_one, a_st_one, b_st_lo_one, b_st_hi_one; double cut_st_0_one, cut_st_c_one, cut_st_lo_one, cut_st_hi_one; double cut_st_lc_one, cut_st_hc_one, tmp, shift_st_one; @@ -706,27 +797,29 @@ void PairOxdnaStk::coeff(int narg, char **arg) if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; T = force->numeric(FLERR,arg[3]); - epsilon_st_one = stacking_strength(T); + xi_st_one = force->numeric(FLERR,arg[4]); + kappa_st_one = force->numeric(FLERR,arg[5]); + epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); - a_st_one = force->numeric(FLERR,arg[4]); - cut_st_0_one = force->numeric(FLERR,arg[5]); - cut_st_c_one = force->numeric(FLERR,arg[6]); - cut_st_lo_one = force->numeric(FLERR,arg[7]); - cut_st_hi_one = force->numeric(FLERR,arg[8]); + a_st_one = force->numeric(FLERR,arg[6]); + cut_st_0_one = force->numeric(FLERR,arg[7]); + cut_st_c_one = force->numeric(FLERR,arg[8]); + cut_st_lo_one = force->numeric(FLERR,arg[9]); + cut_st_hi_one = force->numeric(FLERR,arg[10]); - a_st4_one = force->numeric(FLERR,arg[9]); - theta_st4_0_one = force->numeric(FLERR,arg[10]); - dtheta_st4_ast_one = force->numeric(FLERR,arg[11]); - a_st5_one = force->numeric(FLERR,arg[12]); - theta_st5_0_one = force->numeric(FLERR,arg[13]); - dtheta_st5_ast_one = force->numeric(FLERR,arg[14]); - a_st6_one = force->numeric(FLERR,arg[15]); - theta_st6_0_one = force->numeric(FLERR,arg[16]); - dtheta_st6_ast_one = force->numeric(FLERR,arg[17]); - a_st1_one = force->numeric(FLERR,arg[18]); - cosphi_st1_ast_one = force->numeric(FLERR,arg[19]); - a_st2_one = force->numeric(FLERR,arg[20]); - cosphi_st2_ast_one = force->numeric(FLERR,arg[21]); + a_st4_one = force->numeric(FLERR,arg[11]); + theta_st4_0_one = force->numeric(FLERR,arg[12]); + dtheta_st4_ast_one = force->numeric(FLERR,arg[13]); + a_st5_one = force->numeric(FLERR,arg[14]); + theta_st5_0_one = force->numeric(FLERR,arg[15]); + dtheta_st5_ast_one = force->numeric(FLERR,arg[16]); + a_st6_one = force->numeric(FLERR,arg[17]); + theta_st6_0_one = force->numeric(FLERR,arg[18]); + dtheta_st6_ast_one = force->numeric(FLERR,arg[19]); + a_st1_one = force->numeric(FLERR,arg[20]); + cosphi_st1_ast_one = force->numeric(FLERR,arg[21]); + a_st2_one = force->numeric(FLERR,arg[22]); + cosphi_st2_ast_one = force->numeric(FLERR,arg[23]); b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index 74a9a6bf68..581e87f4b2 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS PairStyle(oxdna/stk,PairOxdnaStk) +PairStyle(oxdna2/stk,PairOxdnaStk) #else @@ -44,7 +45,7 @@ class PairOxdnaStk : public Pair { protected: // stacking interaction - virtual double stacking_strength(double); + double stacking_strength(double, double, double); double **epsilon_st, **a_st, **cut_st_0, **cut_st_c; double **cut_st_lo, **cut_st_hi; double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st; @@ -61,6 +62,7 @@ class PairOxdnaStk : public Pair { int seqdepflag; virtual void allocate(); + void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); }; } diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp index 1365d0d2b2..d5248937ca 100644 --- a/src/USER-CGDNA/pair_oxdna_xstk.cpp +++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp @@ -422,7 +422,11 @@ void PairOxdnaXstk::compute(int eflag, int vflag) } // increment energy and virial - if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]); + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); // pure torques not expressible as r x f From 7bf97577551dd496f8dca8aa7b9cdb00d1bd6c91 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 19 Jul 2019 11:57:58 +0100 Subject: [PATCH 35/49] Updated input and log files, amended comment in data files --- .../cgdna/examples/oxDNA/duplex1/data.duplex1 | 2 +- .../cgdna/examples/oxDNA/duplex1/in.duplex1 | 9 +- .../oxDNA/duplex1/log.18Jun19.duplex1.g++.1 | 1165 ++++++++++++++++ .../oxDNA/duplex1/log.18Jun19.duplex1.g++.4 | 1165 ++++++++++++++++ .../oxDNA/duplex1/log.27Nov18.duplex1.g++.1 | 172 --- .../oxDNA/duplex1/log.27Nov18.duplex1.g++.4 | 172 --- .../cgdna/examples/oxDNA/duplex2/data.duplex2 | 2 +- .../cgdna/examples/oxDNA/duplex2/in.duplex2 | 9 +- .../oxDNA/duplex2/log.18Jun19.duplex2.g++.1 | 1167 ++++++++++++++++ .../oxDNA/duplex2/log.18Jun19.duplex2.g++.4 | 1167 ++++++++++++++++ .../oxDNA/duplex2/log.27Nov18.duplex2.g++.1 | 172 --- .../oxDNA/duplex2/log.27Nov18.duplex2.g++.4 | 172 --- .../examples/oxDNA2/duplex1/data.duplex1 | 2 +- .../cgdna/examples/oxDNA2/duplex1/in.duplex1 | 11 +- .../oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 | 1172 ++++++++++++++++ .../oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 | 1172 ++++++++++++++++ .../oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 | 178 --- .../oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 | 178 --- .../examples/oxDNA2/duplex2/data.duplex2 | 2 +- .../cgdna/examples/oxDNA2/duplex2/in.duplex2 | 12 +- .../oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 | 1173 +++++++++++++++++ .../oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 | 1173 +++++++++++++++++ .../oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 | 178 --- .../oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 | 178 --- .../examples/oxDNA2/duplex3/data.duplex3 | 73 + .../cgdna/examples/oxDNA2/duplex3/in.duplex3 | 79 ++ .../oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 | 1172 ++++++++++++++++ .../oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 | 1172 ++++++++++++++++ 28 files changed, 11876 insertions(+), 1423 deletions(-) create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 delete mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 index 6aee3233dd..0ef671c603 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 index 6485312731..34e17380af 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000..8b1c5c3807 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 5e-05 secs + read_data CPU = 0.001522 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.0173888111295073 | erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136619 | erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948556079 | erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.04839505571915 | erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336920643 | erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406440561 | erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563085878 | erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715045649 | erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.10722146628289 | erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598 +13000 ekin = 0.116672809719548 | erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627 +14000 ekin = 0.12465407373104 | erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151 +15000 ekin = 0.13098393968427 | erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544 +16000 ekin = 0.135553354544872 | erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804 +17000 ekin = 0.138326263958247 | erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935 +18000 ekin = 0.139336096664052 | erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954 +19000 ekin = 0.138678360045177 | erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878 +20000 ekin = 0.136500074655373 | erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773 +21000 ekin = 0.132987065285671 | erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533 +22000 ekin = 0.128350288213556 | erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311 +23000 ekin = 0.122812385135508 | erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083 +24000 ekin = 0.116595521408284 | erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863 +25000 ekin = 0.109911323474816 | erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662 +26000 ekin = 0.102953426207644 | erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746637 | erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326 +28000 ekin = 0.0888759410950343 | erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186 +29000 ekin = 0.0820250748773376 | erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058 +30000 ekin = 0.0754407616839748 | erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932 +31000 ekin = 0.0692054432610605 | erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802 +32000 ekin = 0.0633878377978472 | erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659 +33000 ekin = 0.0580474070871663 | erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555 +34000 ekin = 0.0532383791888181 | erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532 +35000 ekin = 0.0490128758307997 | erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512 +36000 ekin = 0.0454228081410747 | erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906 +37000 ekin = 0.0425203357176436 | erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685 +38000 ekin = 0.0403568280949567 | erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466 +39000 ekin = 0.0389804214212708 | erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426 +40000 ekin = 0.0384324238856422 | erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081 +41000 ekin = 0.0387429860408521 | erot = 0.878118672838247 | epot = -15.5592949042733 | etot = -14.6424332453942 +42000 ekin = 0.0399266053637504 | erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856 +43000 ekin = 0.0419781561011205 | erot = 0.843299365355946 | epot = -15.52771076684 | etot = -14.6424332453829 +44000 ekin = 0.0448701894086706 | erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867 +45000 ekin = 0.0485521857411509 | erot = 0.808498758184836 | epot = -15.4994841893228 | etot = -14.6424332453969 +46000 ekin = 0.0529522094031963 | erot = 0.791119212186772 | epot = -15.4865046670025 | etot = -14.6424332454125 +47000 ekin = 0.0579809824236739 | erot = 0.773630265882115 | epot = -15.4740444937379 | etot = -14.6424332454321 +48000 ekin = 0.063537784649307 | erot = 0.755878310836066 | epot = -15.4618493409392 | etot = -14.6424332454538 +49000 ekin = 0.0695169124457283 | erot = 0.737684732482629 | epot = -15.4496348904038 | etot = -14.6424332454754 +50000 ekin = 0.0758129058454745 | erot = 0.718870126218063 | epot = -15.4371162775588 | etot = -14.6424332454952 +51000 ekin = 0.082322663864191 | erot = 0.69927859951883 | epot = -15.4240345088949 | etot = -14.6424332455119 +52000 ekin = 0.0889431481334984 | erot = 0.67879880709845 | epot = -15.4101752007568 | etot = -14.6424332455248 +53000 ekin = 0.0955646689255781 | erot = 0.657379086769954 | epot = -15.3953770012299 | etot = -14.6424332455344 +54000 ekin = 0.102061477509349 | erot = 0.635035489168609 | epot = -15.3795302122192 | etot = -14.6424332455412 +55000 ekin = 0.108282960174 | erot = 0.611853171347129 | epot = -15.3625693770671 | etot = -14.6424332455459 +56000 ekin = 0.114049426281782 | erot = 0.58798294592476 | epot = -15.3444656177551 | etot = -14.6424332455485 +57000 ekin = 0.119155806186856 | erot = 0.563635255923989 | epot = -15.3252243076595 | etot = -14.6424332455486 +58000 ekin = 0.123384552305436 | erot = 0.539073355224011 | epot = -15.3048911530747 | etot = -14.6424332455453 +59000 ekin = 0.126526300954942 | erot = 0.514606324860975 | epot = -15.2835658713528 | etot = -14.6424332455369 +60000 ekin = 0.128404399836505 | erot = 0.490581338842491 | epot = -15.2614189842015 | etot = -14.6424332455225 +61000 ekin = 0.128898142362338 | erot = 0.46737389240369 | epot = -15.2387052802676 | etot = -14.6424332455016 +62000 ekin = 0.127959880290304 | erot = 0.445374820089083 | epot = -15.2157679458544 | etot = -14.642433245475 +63000 ekin = 0.125622870624957 | erot = 0.424973765390021 | epot = -15.1930298814589 | etot = -14.6424332454439 +64000 ekin = 0.121999044843205 | erot = 0.406539918574829 | epot = -15.1709722088285 | etot = -14.6424332454105 +65000 ekin = 0.117268056619305 | erot = 0.390401831022814 | epot = -15.1501031330194 | etot = -14.6424332453773 +66000 ekin = 0.111660385257246 | erot = 0.376828594080988 | epot = -15.1309222246848 | etot = -14.6424332453465 +67000 ekin = 0.105437746905138 | erot = 0.366014539812675 | epot = -15.1138855320384 | etot = -14.6424332453205 +68000 ekin = 0.0988737375607886 | erot = 0.3580690141562 | epot = -15.0993759970177 | etot = -14.6424332453007 +69000 ekin = 0.0922368286502271 | erot = 0.353011948772473 | epot = -15.0876820227105 | etot = -14.6424332452878 +70000 ekin = 0.085776901527448 | erot = 0.350775174164851 | epot = -15.0789853209745 | etot = -14.6424332452822 +71000 ekin = 0.0797156921642142 | erot = 0.351208844244805 | epot = -15.0733577816926 | etot = -14.6424332452835 +72000 ekin = 0.0742409440406418 | erot = 0.354092037745935 | epot = -15.0707662270776 | etot = -14.6424332452911 +73000 ekin = 0.0695037498701448 | erot = 0.359146526959505 | epot = -15.0710835221334 | etot = -14.6424332453038 +74000 ekin = 0.0656184497423043 | erot = 0.366052769876549 | epot = -15.0741044649392 | etot = -14.6424332453204 +75000 ekin = 0.0626644690389266 | erot = 0.374467290031506 | epot = -15.07956500441 | etot = -14.6424332453396 +76000 ekin = 0.0606895535086054 | erot = 0.384040683400738 | epot = -15.0871634822693 | etot = -14.64243324536 +77000 ekin = 0.0597139401235012 | erot = 0.394435495890075 | epot = -15.0965826813934 | etot = -14.6424332453798 +78000 ekin = 0.059735062986913 | erot = 0.405343151479082 | epot = -15.1075114598642 | etot = -14.6424332453982 +79000 ekin = 0.0607324264355555 | erot = 0.416499017639937 | epot = -15.1196646894892 | etot = -14.6424332454137 +80000 ekin = 0.06267229049498 | erot = 0.427694630236126 | epot = -15.1328001661568 | etot = -14.6424332454257 +81000 ekin = 0.0655118235328765 | erot = 0.438786127846728 | epot = -15.1467311968131 | etot = -14.6424332454335 +82000 ekin = 0.0692024020835893 | erot = 0.449698113828473 | epot = -15.1613337613493 | etot = -14.6424332454372 +83000 ekin = 0.0736917936906618 | erot = 0.460422490738957 | epot = -15.1765475298665 | etot = -14.6424332454369 +84000 ekin = 0.0789250526546722 | erot = 0.471012272293582 | epot = -15.1923705703818 | etot = -14.6424332454336 +85000 ekin = 0.0848440878750035 | erot = 0.481570908649162 | epot = -15.2088482419522 | etot = -14.642433245428 +86000 ekin = 0.0913860133254624 | erot = 0.492238169205216 | epot = -15.2260574279521 | etot = -14.6424332454214 +87000 ekin = 0.0984805441200046 | erot = 0.503174014616525 | epot = -15.2440878041518 | etot = -14.6424332454153 +88000 ekin = 0.106046830304297 | erot = 0.514542076496056 | epot = -15.263022152211 | etot = -14.6424332454106 +89000 ekin = 0.113990204127984 | erot = 0.526494309539207 | epot = -15.2829177590758 | etot = -14.6424332454087 +90000 ekin = 0.122199339151894 | erot = 0.539158097285698 | epot = -15.3037906818477 | etot = -14.6424332454101 +91000 ekin = 0.130544275971403 | erot = 0.552626637865723 | epot = -15.3256041592524 | etot = -14.6424332454152 +92000 ekin = 0.138875666148815 | erot = 0.566952900962156 | epot = -15.3482618125355 | etot = -14.6424332454245 +93000 ekin = 0.147025440614642 | erot = 0.582146933737432 | epot = -15.3716056197897 | etot = -14.6424332454376 +94000 ekin = 0.154808946847822 | erot = 0.598175891801207 | epot = -15.3954180841032 | etot = -14.6424332454542 +95000 ekin = 0.162028449602152 | erot = 0.614965942453837 | epot = -15.4194276375299 | etot = -14.6424332454739 +96000 ekin = 0.168477779667818 | erot = 0.632405154082029 | epot = -15.4433161792459 | etot = -14.642433245496 +97000 ekin = 0.17394786302672 | erot = 0.650346631628325 | epot = -15.4667277401752 | etot = -14.6424332455201 +98000 ekin = 0.178232875004242 | erot = 0.668611435745948 | epot = -15.4892775562957 | etot = -14.6424332455455 +99000 ekin = 0.181136831926353 | erot = 0.686991165056211 | epot = -15.5105612425543 | etot = -14.6424332455718 +100000 ekin = 0.182480533643598 | erot = 0.705250413407778 | epot = -15.5301641926495 | etot = -14.6424332455981 +101000 ekin = 0.182108871451935 | erot = 0.723129571003179 | epot = -15.547671688079 | etot = -14.6424332456239 +102000 ekin = 0.179898581170268 | erot = 0.740348571090314 | epot = -15.5626803979088 | etot = -14.6424332456482 +103000 ekin = 0.175766517608084 | erot = 0.756612167825837 | epot = -15.5748119311039 | etot = -14.64243324567 +104000 ekin = 0.169678431535445 | erot = 0.771617166851602 | epot = -15.5837288440751 | etot = -14.6424332456881 +105000 ekin = 0.161658036036865 | erot = 0.785061742962005 | epot = -15.5891530247 | etot = -14.6424332457012 +106000 ekin = 0.151795867650478 | erot = 0.796656613424597 | epot = -15.5908857267829 | etot = -14.6424332457078 +107000 ekin = 0.140257112952727 | erot = 0.806137449197231 | epot = -15.5888278078568 | etot = -14.6424332457068 +108000 ekin = 0.127287240201241 | erot = 0.813277564481104 | epot = -15.5829980503796 | etot = -14.6424332456973 +109000 ekin = 0.113214025490917 | erot = 0.817899691734432 | epot = -15.573546962904 | etot = -14.6424332456787 +110000 ekin = 0.0984444823805213 | erot = 0.819885578053921 | epot = -15.5607633060856 | etot = -14.6424332456512 +111000 ekin = 0.0834553769364569 | erot = 0.819182262545785 | epot = -15.545070885098 | etot = -14.6424332456157 +112000 ekin = 0.0687764915871027 | erot = 0.815804215094415 | epot = -15.5270139522555 | etot = -14.642433245574 +113000 ekin = 0.0549665904028903 | erot = 0.809830999844441 | epot = -15.5072308357759 | etot = -14.6424332455285 +114000 ekin = 0.0425830583120619 | erot = 0.801400700350953 | epot = -15.4864170041452 | etot = -14.6424332454821 +115000 ekin = 0.032147280213263 | erot = 0.790699910049051 | epot = -15.4652804357003 | etot = -14.642433245438 +116000 ekin = 0.024108778034577 | erot = 0.777951546674724 | epot = -15.4444935701085 | etot = -14.6424332453992 +117000 ekin = 0.0188117102728931 | erot = 0.763402004774069 | epot = -15.4246469604154 | etot = -14.6424332453684 +118000 ekin = 0.0164673894159043 | erot = 0.747309167856945 | epot = -15.4062098026203 | etot = -14.6424332453474 +119000 ekin = 0.0171359296532898 | erot = 0.729932564575393 | epot = -15.3895017395657 | etot = -14.642433245337 +120000 ekin = 0.0207190822430497 | erot = 0.711526526250247 | epot = -15.3746788538305 | etot = -14.6424332453372 +121000 ekin = 0.0269649552319816 | erot = 0.692336677373422 | epot = -15.3617348779522 | etot = -14.6424332453468 +122000 ekin = 0.0354839220297736 | erot = 0.672599570214091 | epot = -15.3505167376079 | etot = -14.642433245364 +123000 ekin = 0.0457738626451366 | erot = 0.652544850165416 | epot = -15.3407519581971 | etot = -14.6424332453865 +124000 ekin = 0.0572521324296466 | erot = 0.632399068066114 | epot = -15.3320844459074 | etot = -14.6424332454117 +125000 ekin = 0.0692913736002564 | erot = 0.612390156186006 | epot = -15.324114775223 | etot = -14.6424332454368 +126000 ekin = 0.0812564128172846 | erot = 0.592751635109578 | epot = -15.3164412933862 | etot = -14.6424332454593 +127000 ekin = 0.0925398817823717 | erot = 0.573725774407888 | epot = -15.3086989016675 | etot = -14.6424332454772 +128000 ekin = 0.102594692018529 | erot = 0.55556513894369 | epot = -15.3005930764509 | etot = -14.6424332454887 +129000 ekin = 0.110961953873462 | erot = 0.538532171478003 | epot = -15.291927370844 | etot = -14.6424332454925 +130000 ekin = 0.117293279472125 | erot = 0.52289666445339 | epot = -15.2826231894136 | etot = -14.642433245488 +131000 ekin = 0.121366644774014 | erot = 0.508931150171021 | epot = -15.2727310404203 | etot = -14.6424332454752 +132000 ekin = 0.123095155538848 | erot = 0.49690439090507 | epot = -15.2624327918984 | etot = -14.6424332454545 +133000 ekin = 0.122528239670491 | erot = 0.487073282996463 | epot = -15.2520347680938 | etot = -14.6424332454268 +134000 ekin = 0.119845042600695 | erot = 0.47967360116923 | epot = -15.2419518891638 | etot = -14.6424332453939 +135000 ekin = 0.115340171966309 | erot = 0.474910093714588 | epot = -15.2326835110385 | etot = -14.6424332453576 +136000 ekin = 0.10940241928465 | erot = 0.472946484072521 | epot = -15.2247821486777 | etot = -14.6424332453205 +137000 ekin = 0.102487634021818 | erot = 0.473895929917005 | epot = -15.2188168092237 | etot = -14.6424332452849 +138000 ekin = 0.0950874634047233 | erot = 0.477812435582745 | epot = -15.2153331442409 | etot = -14.6424332452534 +139000 ekin = 0.0876961121512815 | erot = 0.484683617748011 | epot = -15.2148129751279 | etot = -14.6424332452286 +140000 ekin = 0.0807775418431626 | erot = 0.494425108537478 | epot = -15.2176358955931 | etot = -14.6424332452125 +141000 ekin = 0.0747355681577817 | erot = 0.50687677080795 | epot = -15.2240455841725 | etot = -14.6424332452068 +142000 ekin = 0.0698891098450116 | erot = 0.521800821238808 | epot = -15.2341231762965 | etot = -14.6424332452127 +143000 ekin = 0.0664544171866063 | erot = 0.538881922424094 | epot = -15.2477695848413 | etot = -14.6424332452306 +144000 ekin = 0.0645355104692083 | erot = 0.557729316020225 | epot = -15.2646980717496 | etot = -14.6424332452602 +145000 ekin = 0.0641233595162911 | erot = 0.577881111412627 | epot = -15.2844377162297 | etot = -14.6424332453008 +146000 ekin = 0.0651036077515188 | erot = 0.598810893851628 | epot = -15.3063477469538 | etot = -14.6424332453507 +147000 ekin = 0.0672719578973601 | erot = 0.619936843681753 | epot = -15.3296420469868 | etot = -14.6424332454077 +148000 ekin = 0.0703557492692045 | erot = 0.640633538190902 | epot = -15.3534225329294 | etot = -14.6424332454693 +149000 ekin = 0.0740398128642427 | erot = 0.660246523237691 | epot = -15.3767195816347 | etot = -14.6424332455328 +150000 ekin = 0.0779944201058678 | erot = 0.678109590376156 | epot = -15.398537256077 | etot = -14.642433245595 +151000 ekin = 0.0819030604172323 | erot = 0.693564488648094 | epot = -15.4179007947185 | etot = -14.6424332456531 +152000 ekin = 0.0854878938552624 | erot = 0.705982563003889 | epot = -15.4339037025634 | etot = -14.6424332457043 +153000 ekin = 0.0885310147328532 | erot = 0.714787575382088 | epot = -15.4457518358609 | etot = -14.6424332457459 +154000 ekin = 0.0908901012887555 | erot = 0.719478762727528 | epot = -15.4528021097924 | etot = -14.6424332457761 +155000 ekin = 0.092507570371455 | erot = 0.719653046097721 | epot = -15.4545938622626 | etot = -14.6424332457934 +156000 ekin = 0.0934129479728847 | erot = 0.715025243753982 | epot = -15.4508714375239 | etot = -14.642433245797 +157000 ekin = 0.0937187435779626 | erot = 0.705445163946324 | epot = -15.4415971533109 | etot = -14.6424332457866 +158000 ekin = 0.0936106185393401 | erot = 0.690910554325706 | epot = -15.4269544186278 | etot = -14.6424332457627 +159000 ekin = 0.0933330174010987 | erot = 0.671575051659785 | epot = -15.4073413147871 | etot = -14.6424332457262 +160000 ekin = 0.0931716565242322 | erot = 0.647750492120645 | epot = -15.3833553943234 | etot = -14.6424332456785 +161000 ekin = 0.0934343296231438 | erot = 0.619903194016586 | epot = -15.3557707692612 | etot = -14.6424332456215 +162000 ekin = 0.0944314104804186 | erot = 0.588644098979611 | epot = -15.3255087550173 | etot = -14.6424332455572 +163000 ekin = 0.0964572425739502 | erot = 0.55471294345392 | epot = -15.2936034315161 | etot = -14.6424332454882 +164000 ekin = 0.0997733472806136 | erot = 0.518956918561936 | epot = -15.2611635112594 | etot = -14.6424332454169 +165000 ekin = 0.104594102019911 | erot = 0.482304549422426 | epot = -15.2293318967882 | etot = -14.6424332453459 +166000 ekin = 0.11107527651625 | erot = 0.445735768512381 | epot = -15.1992442903065 | etot = -14.6424332452778 +167000 ekin = 0.11930559751358 | erot = 0.410249354728318 | epot = -15.1719881974571 | etot = -14.6424332452152 +168000 ekin = 0.129301354725086 | erot = 0.37682904617874 | epot = -15.1485636460642 | etot = -14.6424332451604 +169000 ekin = 0.14100396578975 | erot = 0.346409702527097 | epot = -15.1298469134321 | etot = -14.6424332451152 +170000 ekin = 0.154280377439942 | erot = 0.319844892417961 | epot = -15.1165585149394 | etot = -14.6424332450815 +171000 ekin = 0.168926178621544 | erot = 0.297877221606916 | epot = -15.109236645289 | etot = -14.6424332450606 +172000 ekin = 0.184671319364511 | erot = 0.281112611137243 | epot = -15.108217175555 | etot = -14.6424332450532 +173000 ekin = 0.201188345437118 | erot = 0.269999595570268 | epot = -15.1136211860672 | etot = -14.6424332450598 +174000 ekin = 0.218103052207035 | erot = 0.264814547402982 | epot = -15.12535084469 | etot = -14.6424332450799 +175000 ekin = 0.235007413035623 | erot = 0.265653545950115 | epot = -15.1430942040986 | etot = -14.6424332451129 +176000 ekin = 0.251474534267915 | erot = 0.272431389432266 | epot = -15.1663391688573 | etot = -14.6424332451571 +177000 ekin = 0.267075225143436 | erot = 0.284887984978803 | epot = -15.1943964553329 | etot = -14.6424332452107 +178000 ekin = 0.281395553895287 | erot = 0.302602030915412 | epot = -15.2264308300819 | etot = -14.6424332452712 +179000 ekin = 0.294054514411866 | erot = 0.325011526057904 | epot = -15.2614992858055 | etot = -14.6424332453358 +180000 ekin = 0.304720692896942 | erot = 0.351440214935852 | epot = -15.2985941532343 | etot = -14.6424332454015 +181000 ekin = 0.313126658918426 | erot = 0.381128639602688 | epot = -15.3366885439866 | etot = -14.6424332454655 +182000 ekin = 0.319079775823621 | erot = 0.413268071114152 | epot = -15.374781092463 | etot = -14.6424332455252 +183000 ekin = 0.322468290005762 | erot = 0.447035301736728 | epot = -15.4119368373208 | etot = -14.6424332455783 +184000 ekin = 0.323261947554671 | erot = 0.48162615508044 | epot = -15.4473213482583 | etot = -14.6424332456231 +185000 ekin = 0.321506983530827 | erot = 0.516285658867815 | epot = -15.4802258880574 | etot = -14.6424332456588 +186000 ekin = 0.317316057633682 | erot = 0.550333132629112 | epot = -15.5100824359478 | etot = -14.642433245685 +187000 ekin = 0.310854440590084 | erot = 0.583180936761968 | epot = -15.5364686230541 | etot = -14.642433245702 +188000 ekin = 0.302324329763947 | erot = 0.614346238385429 | epot = -15.55910381386 | etot = -14.6424332457106 +189000 ekin = 0.291949445197116 | erot = 0.64345577901281 | epot = -15.5778384699217 | etot = -14.6424332457118 +190000 ekin = 0.279961942768254 | erot = 0.67024418570442 | epot = -15.5926393741794 | etot = -14.6424332457067 +191000 ekin = 0.266593185653664 | erot = 0.694546781233348 | epot = -15.6035732125832 | etot = -14.6424332456962 +192000 ekin = 0.252069141623363 | erot = 0.716288088786984 | epot = -15.6107904760917 | etot = -14.6424332456814 +193000 ekin = 0.236610293254145 | erot = 0.735467302242536 | epot = -15.6145108411597 | etot = -14.642433245663 +194000 ekin = 0.22043514940511 | erot = 0.75214194302714 | epot = -15.615010338074 | etot = -14.6424332456418 +195000 ekin = 0.20376588009334 | erot = 0.76641079902996 | epot = -15.6126099247417 | etot = -14.6424332456184 +196000 ekin = 0.186834339037366 | erot = 0.778397083250806 | epot = -15.6076646678817 | etot = -14.6424332455935 +197000 ekin = 0.169886782294183 | erot = 0.788232586070618 | epot = -15.6005526139326 | etot = -14.6424332455678 +198000 ekin = 0.153185871077985 | erot = 0.796043434538987 | epot = -15.5916625511591 | etot = -14.6424332455421 +199000 ekin = 0.137008972987403 | erot = 0.801937915798979 | epot = -15.581380134304 | etot = -14.6424332455176 +200000 ekin = 0.121642272364804 | erot = 0.805996673261661 | epot = -15.5700721911217 | etot = -14.6424332454953 +201000 ekin = 0.107370722656483 | erot = 0.808265456806726 | epot = -15.5580694249396 | etot = -14.6424332454764 +202000 ekin = 0.0944644042392164 | erot = 0.808750524310001 | epot = -15.5456481740113 | etot = -14.6424332454621 +203000 ekin = 0.0831623790893979 | erot = 0.807416772443554 | epot = -15.5330123969865 | etot = -14.6424332454535 +204000 ekin = 0.0736556272335549 | erot = 0.80418872541979 | epot = -15.5202775981049 | etot = -14.6424332454516 +205000 ekin = 0.0660710401675949 | erot = 0.79895460735586 | epot = -15.50745889298 | etot = -14.6424332454565 +206000 ekin = 0.0604586317681684 | erot = 0.791573809424189 | epot = -15.4944656866607 | etot = -14.6424332454683 +207000 ekin = 0.0567840026883034 | erot = 0.781888054798422 | epot = -15.4811053029728 | etot = -14.642433245486 +208000 ekin = 0.0549275971601569 | erot = 0.769736381379661 | epot = -15.4670972240478 | etot = -14.642433245508 +209000 ekin = 0.054691444753805 | erot = 0.754973659533912 | epot = -15.4520983498196 | etot = -14.6424332455319 +210000 ekin = 0.055813012677523 | erot = 0.737491764374765 | epot = -15.4357380226072 | etot = -14.6424332455549 +211000 ekin = 0.0579847210238433 | erot = 0.717241838880031 | epot = -15.417659805478 | etot = -14.6424332455742 +212000 ekin = 0.0608768356205362 | erot = 0.694255492639193 | epot = -15.3975655738466 | etot = -14.6424332455869 +213000 ekin = 0.06416104270831 | erot = 0.668662476163316 | epot = -15.3752567644624 | etot = -14.6424332455907 +214000 ekin = 0.0675321043587428 | erot = 0.64070249551798 | epot = -15.3506678454611 | etot = -14.6424332455844 +215000 ekin = 0.070725533636788 | erot = 0.610729417267909 | epot = -15.3238881964721 | etot = -14.6424332455674 +216000 ekin = 0.0735300437834057 | erot = 0.579207054837054 | epot = -15.2951703441606 | etot = -14.6424332455401 +217000 ekin = 0.0757943994895767 | erot = 0.546696813208958 | epot = -15.2649244582023 | etot = -14.6424332455037 +218000 ekin = 0.0774290394184473 | erot = 0.513838451215592 | epot = -15.2337007360942 | etot = -14.6424332454601 +219000 ekin = 0.0784033323161932 | erot = 0.481325894960063 | epot = -15.2021624726878 | etot = -14.6424332454116 +220000 ekin = 0.0787395495628362 | erot = 0.449880299616975 | epot = -15.1710530945401 | etot = -14.6424332453603 +221000 ekin = 0.0785046319692606 | erot = 0.420222425154575 | epot = -15.1411603024325 | etot = -14.6424332453087 +222000 ekin = 0.0778006814288784 | erot = 0.393045972165179 | epot = -15.1132798988531 | etot = -14.642433245259 +223000 ekin = 0.0767549035403029 | erot = 0.368992968905302 | epot = -15.0881811176588 | etot = -14.6424332452132 +224000 ekin = 0.0755095293719489 | erot = 0.348631757026569 | epot = -15.0665745315716 | etot = -14.6424332451731 +225000 ekin = 0.0742120885680923 | erot = 0.332437700423116 | epot = -15.0490830341315 | etot = -14.6424332451403 +226000 ekin = 0.0730063028703669 | erot = 0.320776497496383 | epot = -15.0362160454828 | etot = -14.6424332451161 +227000 ekin = 0.072023814088989 | erot = 0.313889923623787 | epot = -15.0283469828147 | etot = -14.642433245102 +228000 ekin = 0.0713769419944175 | erot = 0.31188394524302 | epot = -15.025694132336 | etot = -14.6424332450985 +229000 ekin = 0.0711526728859894 | erot = 0.314719386436074 | epot = -15.0283053044287 | etot = -14.6424332451066 +230000 ekin = 0.0714080974064438 | erot = 0.322205638587393 | epot = -15.0360469811206 | etot = -14.6424332451268 +231000 ekin = 0.0721675361185073 | erot = 0.333998222200335 | epot = -15.0485990034776 | etot = -14.6424332451588 +232000 ekin = 0.073421602289788 | erot = 0.349601270465542 | epot = -15.0654561179573 | etot = -14.6424332452019 +233000 ekin = 0.0751284397495051 | erot = 0.368376135876568 | epot = -15.0859378208814 | etot = -14.6424332452553 +234000 ekin = 0.0772173235430231 | erot = 0.389557254435346 | epot = -15.1092078232955 | etot = -14.6424332453172 +235000 ekin = 0.0795947059788063 | erot = 0.412276079792834 | epot = -15.1343040311561 | etot = -14.6424332453845 +236000 ekin = 0.0821526186131156 | erot = 0.435593295650787 | epot = -15.1601791597182 | etot = -14.6424332454543 +237000 ekin = 0.084779101422344 | erot = 0.458538653868273 | epot = -15.1857510008135 | etot = -14.6424332455229 +238000 ekin = 0.0873700423841441 | erot = 0.480156759890549 | epot = -15.2099600478608 | etot = -14.6424332455861 +239000 ekin = 0.0898415153120331 | erot = 0.499556095556538 | epot = -15.2318308565087 | etot = -14.6424332456401 +240000 ekin = 0.0921414623518645 | erot = 0.515957735404849 | epot = -15.2505324434381 | etot = -14.6424332456814 +241000 ekin = 0.0942594490127862 | erot = 0.528739776890127 | epot = -15.2654324716098 | etot = -14.6424332457069 +242000 ekin = 0.0962332805866192 | erot = 0.537473606139427 | epot = -15.276140132441 | etot = -14.6424332457149 +243000 ekin = 0.0981515319325858 | erot = 0.541948785982857 | epot = -15.2825335636204 | etot = -14.642433245705 +244000 ekin = 0.100151482350114 | erot = 0.542184479376275 | epot = -15.2847692074041 | etot = -14.6424332456777 +245000 ekin = 0.102412491094951 | erot = 0.538426702319034 | epot = -15.2832724390489 | etot = -14.642433245635 +246000 ekin = 0.105145395544293 | erot = 0.531132085866979 | epot = -15.2787107269906 | etot = -14.6424332455793 +247000 ekin = 0.108578961411821 | erot = 0.52093999420686 | epot = -15.271952201133 | etot = -14.6424332455143 +248000 ekin = 0.112944688754725 | erot = 0.50863565229471 | epot = -15.2640135864931 | etot = -14.6424332454436 +249000 ekin = 0.118461348905719 | erot = 0.495107336752391 | epot = -15.2560019310293 | etot = -14.6424332453712 +250000 ekin = 0.125320510714173 | erot = 0.481300713195434 | epot = -15.2490544692103 | etot = -14.6424332453007 +251000 ekin = 0.133674056956427 | erot = 0.468173145421896 | epot = -15.2442804476139 | etot = -14.6424332452356 +252000 ekin = 0.143624355874461 | erot = 0.456650355971834 | epot = -15.2427079570251 | etot = -14.6424332451788 +253000 ekin = 0.155217400156353 | erot = 0.447587277163379 | epot = -15.2452379224523 | etot = -14.6424332451326 +254000 ekin = 0.168438906846637 | erot = 0.441734376015244 | epot = -15.2526065279605 | etot = -14.6424332450987 +255000 ekin = 0.183213121646734 | erot = 0.439710227351439 | epot = -15.2653565940763 | etot = -14.6424332450781 +256000 ekin = 0.199403908834921 | erot = 0.441980689731424 | epot = -15.283817843638 | etot = -14.6424332450717 +257000 ekin = 0.216817638464824 | erot = 0.448844730303074 | epot = -15.3080956138475 | etot = -14.6424332450796 +258000 ekin = 0.235207399038843 | erot = 0.460426746273175 | epot = -15.3380673904137 | etot = -14.6424332451017 +259000 ekin = 0.254278151369354 | erot = 0.476675120646266 | epot = -15.3733865171527 | etot = -14.6424332451371 +260000 ekin = 0.273692576680278 | erot = 0.497366691704049 | epot = -15.4134925135692 | etot = -14.6424332451849 +261000 ekin = 0.293077534076593 | erot = 0.522116767902341 | epot = -15.4576275472227 | etot = -14.6424332452438 +262000 ekin = 0.312031202024041 | erot = 0.550394247117889 | epot = -15.5048586944538 | etot = -14.6424332453119 +263000 ekin = 0.330131107619666 | erot = 0.58154128199589 | epot = -15.5541056350029 | etot = -14.6424332453873 +264000 ekin = 0.346943319973835 | erot = 0.614796773442864 | epot = -15.6041733388843 | etot = -14.6424332454676 +265000 ekin = 0.36203307825833 | erot = 0.649322794992431 | epot = -15.6537891188012 | etot = -14.6424332455505 +266000 ekin = 0.374977027500473 | erot = 0.684232889055386 | epot = -15.7016431621889 | etot = -14.6424332456331 +267000 ekin = 0.385377045185273 | erot = 0.718621072058621 | epot = -15.7464313629566 | etot = -14.6424332457127 +268000 ekin = 0.392875374680177 | erot = 0.751590369461549 | epot = -15.7868989899282 | etot = -14.6424332457865 +269000 ekin = 0.397170471139152 | erot = 0.782279784272065 | epot = -15.8218835012632 | etot = -14.6424332458519 +270000 ekin = 0.398032662028036 | erot = 0.809888771673587 | epot = -15.8503546796086 | etot = -14.642433245907 +271000 ekin = 0.395318487598681 | erot = 0.833698516709737 | epot = -15.8714502502579 | etot = -14.6424332459495 +272000 ekin = 0.388982474352113 | erot = 0.853089551908481 | epot = -15.8845052722386 | etot = -14.642433245978 +273000 ekin = 0.379085147931406 | erot = 0.867555470405084 | epot = -15.8890738643282 | etot = -14.6424332459917 +274000 ekin = 0.36579632219322 | erot = 0.876712662629334 | epot = -15.8849422308128 | etot = -14.6424332459903 +275000 ekin = 0.349393082921511 | erot = 0.880306121913819 | epot = -15.8721324508092 | etot = -14.6424332459739 +276000 ekin = 0.330252358905648 | erot = 0.878211432148985 | epot = -15.8508970369982 | etot = -14.6424332459435 +277000 ekin = 0.308838461220188 | erot = 0.870433084876957 | epot = -15.8217047919976 | etot = -14.6424332459005 +278000 ekin = 0.285686394604086 | erot = 0.857099294885159 | epot = -15.7852189353358 | etot = -14.6424332458466 +279000 ekin = 0.261382042766412 | erot = 0.838453513181032 | epot = -15.7422688017312 | etot = -14.6424332457837 +280000 ekin = 0.23654047332595 | erot = 0.814842890587961 | epot = -15.6938166096284 | etot = -14.6424332457145 +281000 ekin = 0.211783602608016 | erot = 0.78670403285839 | epot = -15.6409208811076 | etot = -14.6424332456411 +282000 ekin = 0.187718337271894 | erot = 0.754546508157669 | epot = -15.5846980909958 | etot = -14.6424332455662 +283000 ekin = 0.164916115090795 | erot = 0.718934708845181 | epot = -15.5262840694281 | etot = -14.6424332454921 +284000 ekin = 0.143894549221715 | erot = 0.680468811939352 | epot = -15.4667966065823 | etot = -14.6424332454213 +285000 ekin = 0.125101678372295 | erot = 0.639765701847641 | epot = -15.4073006255757 | etot = -14.6424332453557 +286000 ekin = 0.108903164107394 | erot = 0.597440790010453 | epot = -15.3487771994148 | etot = -14.6424332452969 +287000 ekin = 0.0955726645551815 | erot = 0.554091668604978 | epot = -15.2920975784066 | etot = -14.6424332452464 +288000 ekin = 0.0852855448006968 | erot = 0.510284456822097 | epot = -15.2380032468277 | etot = -14.6424332452049 +289000 ekin = 0.07811604131029 | erot = 0.466543535623142 | epot = -15.1870928221065 | etot = -14.6424332451731 +290000 ekin = 0.0740379578618433 | erot = 0.423345127589082 | epot = -15.1398163306018 | etot = -14.6424332451509 +291000 ekin = 0.072928910063375 | erot = 0.381114879437431 | epot = -15.0964770346385 | etot = -14.6424332451377 +292000 ekin = 0.0745780357927571 | erot = 0.340229271737873 | epot = -15.0572405526631 | etot = -14.6424332451325 +293000 ekin = 0.0786969407539254 | erot = 0.301020346548472 | epot = -15.0221505324365 | etot = -14.6424332451341 +294000 ekin = 0.0849334564702411 | erot = 0.263782947588667 | epot = -14.9911496491996 | etot = -14.6424332451407 +295000 ekin = 0.0928875723607584 | erot = 0.228783448806939 | epot = -14.9641042663184 | etot = -14.6424332451507 +296000 ekin = 0.102128697507195 | erot = 0.19626884038738 | epot = -14.9408307830571 | etot = -14.6424332451625 +297000 ekin = 0.112213252496717 | erot = 0.166475068218863 | epot = -14.9211215658901 | etot = -14.6424332451745 +298000 ekin = 0.122701527066801 | erot = 0.139633685446912 | epot = -14.9047684576991 | etot = -14.6424332451854 +299000 ekin = 0.13317279291057 | erot = 0.115976150690173 | epot = -14.8915821887951 | etot = -14.6424332451943 +300000 ekin = 0.143237839707087 | erot = 0.0957354521215326 | epot = -14.8814065370293 | etot = -14.6424332452007 +301000 ekin = 0.152548387988438 | erot = 0.0791450908732747 | epot = -14.8741267240661 | etot = -14.6424332452044 +302000 ekin = 0.160803184299453 | erot = 0.0664357608561943 | epot = -14.8696721903613 | etot = -14.6424332452057 +303000 ekin = 0.167750948486611 | erot = 0.0578302677257495 | epot = -14.868014461417 | etot = -14.6424332452046 +304000 ekin = 0.173190665587053 | erot = 0.0535373136372916 | epot = -14.8691612244265 | etot = -14.6424332452022 +305000 ekin = 0.176969952948865 | erot = 0.0537447402909072 | epot = -14.8731479384385 | etot = -14.6424332451988 +306000 ekin = 0.178982363290529 | erot = 0.0586126977876584 | epot = -14.8800283062732 | etot = -14.642433245195 +307000 ekin = 0.179164502944002 | erot = 0.0682670321056827 | epot = -14.8898647802413 | etot = -14.6424332451916 +308000 ekin = 0.177493763288021 | erot = 0.0827930029186529 | epot = -14.9027200113955 | etot = -14.6424332451889 +309000 ekin = 0.173987301150961 | erot = 0.102229291870645 | epot = -14.9186498382089 | etot = -14.6424332451873 +310000 ekin = 0.168702678647172 | erot = 0.126562162216051 | epot = -14.9376980860502 | etot = -14.642433245187 +311000 ekin = 0.16174029700891 | erot = 0.155719593406526 | epot = -14.9598931356034 | etot = -14.642433245188 +312000 ekin = 0.15324744012492 | erot = 0.189565237977728 | epot = -14.985245923293 | etot = -14.6424332451904 +313000 ekin = 0.14342338999696 | erot = 0.227892126760383 | epot = -15.0137487619518 | etot = -14.6424332451944 +314000 ekin = 0.132524706018464 | erot = 0.270416174780403 | epot = -15.0453741259986 | etot = -14.6424332451998 +315000 ekin = 0.120869409552541 | erot = 0.31676970828902 | epot = -15.0800723630488 | etot = -14.6424332452072 +316000 ekin = 0.108838546104728 | erot = 0.366495437994318 | epot = -15.1177672293161 | etot = -14.642433245217 +317000 ekin = 0.0968734934277246 | erot = 0.419041536809129 | epot = -15.1583482754668 | etot = -14.6424332452299 +318000 ekin = 0.0854675378549793 | erot = 0.47375872576408 | epot = -15.2016595088657 | etot = -14.6424332452467 +319000 ekin = 0.0751507271451901 | erot = 0.529900497448216 | epot = -15.247484469862 | etot = -14.6424332452686 +320000 ekin = 0.0664678443364345 | erot = 0.586627760739854 | epot = -15.2955288503729 | etot = -14.6424332452966 +321000 ekin = 0.0599504590563252 | erot = 0.643019202691537 | epot = -15.3454029070798 | etot = -14.6424332453319 +322000 ekin = 0.0560852142800011 | erot = 0.698088453267024 | epot = -15.3966069129217 | etot = -14.6424332453747 +323000 ekin = 0.0552815181248971 | erot = 0.750808639916102 | epot = -15.4485234034659 | etot = -14.6424332454249 +324000 ekin = 0.057842325520568 | erot = 0.800144112657426 | epot = -15.5004196836595 | etot = -14.6424332454815 +325000 ekin = 0.0639414864634492 | erot = 0.845088070114938 | epot = -15.5514628021208 | etot = -14.6424332455424 +326000 ekin = 0.0736101694210054 | erot = 0.884703689967212 | epot = -15.6007471049934 | etot = -14.6424332456052 +327000 ekin = 0.0867333560896964 | erot = 0.91816541981297 | epot = -15.6473320215697 | etot = -14.642433245667 +328000 ekin = 0.103055779603987 | erot = 0.944796600223873 | epot = -15.6902856255527 | etot = -14.6424332457249 +329000 ekin = 0.12219544617078 | erot = 0.964099781594463 | epot = -15.7287284735416 | etot = -14.6424332457764 +330000 ekin = 0.143662406710238 | erot = 0.975776996237359 | epot = -15.7618726487672 | etot = -14.6424332458196 +331000 ekin = 0.166880785133575 | erot = 0.979738667517989 | epot = -15.7890526985047 | etot = -14.6424332458532 +332000 ekin = 0.191212923969923 | erot = 0.976101405902871 | epot = -15.8097475757491 | etot = -14.6424332458763 +333000 ekin = 0.215985355319577 | erot = 0.965176233539036 | epot = -15.8235948347474 | etot = -14.6424332458887 +334000 ekin = 0.240516656831147 | erot = 0.947449485112495 | epot = -15.8303993878336 | etot = -14.64243324589 +335000 ekin = 0.264146896086235 | erot = 0.923558676868035 | epot = -15.8301388188342 | etot = -14.6424332458799 +336000 ekin = 0.286267467754231 | erot = 0.894265184760612 | epot = -15.8229658983734 | etot = -14.6424332458586 +337000 ekin = 0.306349134750088 | erot = 0.860424939336672 | epot = -15.809207319913 | etot = -14.6424332458262 +338000 ekin = 0.323965497674696 | erot = 0.822957838322753 | epot = -15.7893565817813 | etot = -14.6424332457838 +339000 ekin = 0.338809250788985 | erot = 0.782816380150479 | epot = -15.7640588766724 | etot = -14.6424332457329 +340000 ekin = 0.35069944423374 | erot = 0.740954141303117 | epot = -15.7340868312125 | etot = -14.6424332456757 +341000 ekin = 0.359579293536495 | erot = 0.698295027831847 | epot = -15.700307566983 | etot = -14.6424332456147 +342000 ekin = 0.365505462154926 | erot = 0.655704542034982 | epot = -15.6636432497426 | etot = -14.6424332455527 +343000 ekin = 0.368630832661383 | erot = 0.613964463465552 | epot = -15.6250285416195 | etot = -14.6424332454926 +344000 ekin = 0.369183369589215 | erot = 0.573752273080787 | epot = -15.5853688881069 | etot = -14.6424332454369 +345000 ekin = 0.367443732824289 | erot = 0.535626361233146 | epot = -15.5455033394448 | etot = -14.6424332453874 +346000 ekin = 0.36372393313177 | erot = 0.500017626276193 | epot = -15.5061748047535 | etot = -14.6424332453455 +347000 ekin = 0.358348705277679 | erot = 0.467227585427262 | epot = -15.4680095360169 | etot = -14.642433245312 +348000 ekin = 0.351640582954838 | erot = 0.437432666908102 | epot = -15.4315064951499 | etot = -14.642433245287 +349000 ekin = 0.343909024694815 | erot = 0.410693986169929 | epot = -15.3970362561344 | etot = -14.6424332452696 +350000 ekin = 0.335443435968793 | erot = 0.386971649880727 | epot = -15.3648483311092 | etot = -14.6424332452597 +351000 ekin = 0.326509584093778 | erot = 0.366142474251511 | epot = -15.3350853036005 | etot = -14.6424332452552 +352000 ekin = 0.317348699022207 | erot = 0.34801993040111 | epot = -15.3078018746784 | etot = -14.6424332452551 +353000 ekin = 0.30817846664876 | erot = 0.332375117501944 | epot = -15.2829868294085 | etot = -14.6424332452578 +354000 ekin = 0.299195119854399 | erot = 0.318957598139001 | epot = -15.2605859632553 | etot = -14.6424332452619 +355000 ekin = 0.290575888248862 | erot = 0.307515001370356 | epot = -15.2405241348854 | etot = -14.6424332452662 +356000 ekin = 0.282481160312497 | erot = 0.29781040621721 | epot = -15.2227248117992 | etot = -14.6424332452695 +357000 ekin = 0.275055828993789 | erot = 0.289636664277857 | epot = -15.2071257385429 | etot = -14.6424332452713 +358000 ekin = 0.26842942725494 | erot = 0.282827006912222 | epot = -15.1936896794383 | etot = -14.6424332452711 +359000 ekin = 0.262714810201762 | erot = 0.277261507858003 | epot = -15.1824095633288 | etot = -14.642433245269 +360000 ekin = 0.258005302569436 | erot = 0.272869227748658 | epot = -15.1733077755836 | etot = -14.6424332452655 +361000 ekin = 0.254370400621781 | erot = 0.269626137802017 | epot = -15.1664297836851 | etot = -14.6424332452613 +362000 ekin = 0.251850290178651 | erot = 0.267549186087959 | epot = -15.1618327215239 | etot = -14.6424332452573 +363000 ekin = 0.250449609862751 | erot = 0.266687109597485 | epot = -15.159569964715 | etot = -14.6424332452548 +364000 ekin = 0.250131041863336 | erot = 0.267108788857729 | epot = -15.1596730759762 | etot = -14.6424332452551 +365000 ekin = 0.250809442162066 | erot = 0.268890073928026 | epot = -15.1621327613494 | etot = -14.6424332452593 +366000 ekin = 0.25234731876335 | erot = 0.272100073006091 | epot = -15.1668806370379 | etot = -14.6424332452684 +367000 ekin = 0.254552520178511 | erot = 0.276787886819413 | epot = -15.1737736522811 | etot = -14.6424332452832 +368000 ekin = 0.257178996153298 | erot = 0.282970699523766 | epot = -15.1825829409812 | etot = -14.6424332453042 +369000 ekin = 0.259931424908708 | erot = 0.29062401114344 | epot = -15.1929886813832 | etot = -14.642433245331 +370000 ekin = 0.262474349326632 | erot = 0.299674631814998 | epot = -15.2045822265049 | etot = -14.6424332453633 +371000 ekin = 0.264446209428301 | erot = 0.309996869297344 | epot = -15.2168763241253 | etot = -14.6424332453996 +372000 ekin = 0.265478281861433 | erot = 0.321412142686654 | epot = -15.2293236699864 | etot = -14.6424332454383 +373000 ekin = 0.265218028290041 | erot = 0.333692059448718 | epot = -15.2413433332161 | etot = -14.6424332454774 +374000 ekin = 0.26335572124772 | erot = 0.346564809671271 | epot = -15.2523537764331 | etot = -14.6424332455141 +375000 ekin = 0.259652497500777 | erot = 0.359724567998165 | epot = -15.2618103110451 | etot = -14.6424332455462 +376000 ekin = 0.253967268934319 | erot = 0.372843454384699 | epot = -15.2692439688902 | etot = -14.6424332455711 +377000 ekin = 0.246279333497663 | erot = 0.385585491299193 | epot = -15.2742980703837 | etot = -14.6424332455868 +378000 ekin = 0.236703249874173 | erot = 0.397621906702965 | epot = -15.2767584021691 | etot = -14.642433245592 +379000 ekin = 0.22549275694072 | erot = 0.408647066936832 | epot = -15.2765730694637 | etot = -14.6424332455862 +380000 ekin = 0.213031377534934 | erot = 0.418394279001949 | epot = -15.2738589021069 | etot = -14.64243324557 +381000 ekin = 0.19980887731166 | erot = 0.426650676217107 | epot = -15.2688927990735 | etot = -14.6424332455448 +382000 ekin = 0.186384809014969 | erot = 0.433270396060972 | epot = -15.2620884505889 | etot = -14.642433245513 +383000 ekin = 0.173342616140343 | erot = 0.4381852790555 | epot = -15.2539611406731 | etot = -14.6424332454773 +384000 ekin = 0.161239700828087 | erot = 0.441412371407271 | epot = -15.2450853176757 | etot = -14.6424332454403 +385000 ekin = 0.15055995464474 | erot = 0.443057612556821 | epot = -15.2360508126064 | etot = -14.6424332454049 +386000 ekin = 0.141675129696877 | erot = 0.443315241526503 | epot = -15.2274236165962 | etot = -14.6424332453728 +387000 ekin = 0.134820015696259 | erot = 0.442462667351556 | epot = -15.2197159283931 | etot = -14.6424332453452 +388000 ekin = 0.130083976412379 | erot = 0.44085081351593 | epot = -15.2133680352507 | etot = -14.6424332453224 +389000 ekin = 0.12741857023722 | erot = 0.43889024628032 | epot = -15.2087420618216 | etot = -14.6424332453041 +390000 ekin = 0.126658423092956 | erot = 0.43703370208669 | epot = -15.2061253704692 | etot = -14.6424332452895 +391000 ekin = 0.127550804261056 | erot = 0.435755902066133 | epot = -15.2057399516053 | etot = -14.6424332452781 +392000 ekin = 0.129788752936039 | erot = 0.435531744058152 | epot = -15.2077537422634 | etot = -14.6424332452692 +393000 ekin = 0.133043055316541 | erot = 0.43681406507717 | epot = -15.2122903656559 | etot = -14.6424332452622 +394000 ekin = 0.136989561466299 | erot = 0.440012156509965 | epot = -15.2194349632336 | etot = -14.6424332452574 +395000 ekin = 0.141329833042564 | erot = 0.445472096884898 | epot = -15.2292351751821 | etot = -14.6424332452547 +396000 ekin = 0.145804542777373 | erot = 0.45345976764831 | epot = -15.2416975556805 | etot = -14.6424332452548 +397000 ekin = 0.150200153188676 | erot = 0.464147173461378 | epot = -15.2567805719085 | etot = -14.6424332452585 +398000 ekin = 0.154350089766152 | erot = 0.477602441558481 | epot = -15.2743857765906 | etot = -14.642433245266 +399000 ekin = 0.158131920622366 | erot = 0.493783661155649 | epot = -15.2943488270562 | etot = -14.6424332452782 +400000 ekin = 0.161462056173796 | erot = 0.512536568006325 | epot = -15.3164318694755 | etot = -14.6424332452953 +401000 ekin = 0.164289301181072 | erot = 0.533595989002473 | epot = -15.3403185355012 | etot = -14.6424332453177 +402000 ekin = 0.166588323050693 | erot = 0.556590928839834 | epot = -15.3656124972355 | etot = -14.642433245345 +403000 ekin = 0.168353810379696 | erot = 0.581053183644485 | epot = -15.3918402394011 | etot = -14.6424332453769 +404000 ekin = 0.169595821301193 | erot = 0.606429376023291 | epot = -15.4184584427372 | etot = -14.6424332454127 +405000 ekin = 0.170336578562018 | erot = 0.63209629254071 | epot = -15.444866116554 | etot = -14.6424332454513 +406000 ekin = 0.170608761978812 | erot = 0.65737934451496 | epot = -15.4704213519851 | etot = -14.6424332454913 +407000 ekin = 0.170455178567329 | erot = 0.681573854094723 | epot = -15.4944622781935 | etot = -14.6424332455315 +408000 ekin = 0.169929554809759 | erot = 0.703968692151394 | epot = -15.5163314925311 | etot = -14.64243324557 +409000 ekin = 0.169098093451394 | erot = 0.723871579521683 | epot = -15.5354029185781 | etot = -14.6424332456051 +410000 ekin = 0.168041369040759 | erot = 0.740635137248624 | epot = -15.5511097519242 | etot = -14.6424332456348 +411000 ekin = 0.166856102809036 | erot = 0.753682569971393 | epot = -15.5629719184382 | etot = -14.6424332456577 +412000 ekin = 0.165656359033239 | erot = 0.762531725093238 | epot = -15.5706213297988 | etot = -14.6424332456724 +413000 ekin = 0.164573741711749 | erot = 0.766816218739624 | epot = -15.5738232061291 | etot = -14.6424332456777 +414000 ekin = 0.163756240957875 | erot = 0.766302377571564 | epot = -15.5724918642026 | etot = -14.6424332456732 +415000 ekin = 0.163365479945837 | erot = 0.76090092022446 | epot = -15.5666996458289 | etot = -14.6424332456586 +416000 ekin = 0.16357224009456 | erot = 0.750672586698944 | epot = -15.556678072428 | etot = -14.6424332456345 +417000 ekin = 0.164550286199954 | erot = 0.7358272978906 | epot = -15.5428108296923 | etot = -14.6424332456018 +418000 ekin = 0.166468663393413 | erot = 0.716716857299939 | epot = -15.5256187662552 | etot = -14.6424332455618 +419000 ekin = 0.169482781127082 | erot = 0.693821649098591 | epot = -15.5057376757421 | etot = -14.6424332455164 +420000 ekin = 0.173724722667737 | erot = 0.66773219168281 | epot = -15.4838901598182 | etot = -14.6424332454677 +421000 ekin = 0.179293310761201 | erot = 0.639126725581016 | epot = -15.4608532817598 | etot = -14.6424332454176 +422000 ekin = 0.18624451452154 | erot = 0.608746211198834 | epot = -15.437423971089 | etot = -14.6424332453687 +423000 ekin = 0.194582798147166 | erot = 0.577368165576623 | epot = -15.4143842090466 | etot = -14.6424332453228 +424000 ekin = 0.204253993032127 | erot = 0.545780680985215 | epot = -15.3924679192995 | etot = -14.6424332452822 +425000 ekin = 0.215140228919709 | erot = 0.514757766830984 | epot = -15.3723312409989 | etot = -14.6424332452482 +426000 ekin = 0.227057395200028 | erot = 0.485036881514174 | epot = -15.354527521936 | etot = -14.6424332452218 +427000 ekin = 0.239755526228602 | erot = 0.457299221560653 | epot = -15.3394879929934 | etot = -14.6424332452042 +428000 ekin = 0.252922416271923 | erot = 0.432153058134052 | epot = -15.3275087196016 | etot = -14.6424332451956 +429000 ekin = 0.266190667181531 | erot = 0.410120192007372 | epot = -15.3187441043849 | etot = -14.642433245196 +430000 ekin = 0.279148248287616 | erot = 0.391625457761957 | epot = -15.3132069512549 | etot = -14.6424332452053 +431000 ekin = 0.291352495295092 | erot = 0.376989149810484 | epot = -15.3107748903279 | etot = -14.6424332452223 +432000 ekin = 0.302347287571197 | erot = 0.366422254466197 | epot = -15.311202787284 | etot = -14.6424332452466 +433000 ekin = 0.311682921771834 | erot = 0.360024429012416 | epot = -15.3141405960599 | etot = -14.6424332452756 +434000 ekin = 0.318937954387398 | erot = 0.357784738270779 | epot = -15.3191559379664 | etot = -14.6424332453082 +435000 ekin = 0.323742037714837 | erot = 0.359585207272863 | epot = -15.3257604903308 | etot = -14.6424332453431 +436000 ekin = 0.325798554031316 | erot = 0.365207245305789 | epot = -15.3334390447156 | etot = -14.6424332453785 +437000 ekin = 0.324905697097303 | erot = 0.374340922349983 | epot = -15.3416798648586 | etot = -14.6424332454113 +438000 ekin = 0.320974589858357 | erot = 0.386596930160468 | epot = -15.3500047654588 | etot = -14.64243324544 +439000 ekin = 0.314043077746361 | erot = 0.401520852185505 | epot = -15.3579971753956 | etot = -14.6424332454637 +440000 ekin = 0.304283988020539 | erot = 0.41860913221399 | epot = -15.3653263657148 | etot = -14.6424332454802 +441000 ekin = 0.292006859111611 | erot = 0.437325916193047 | epot = -15.3717660207934 | etot = -14.6424332454888 +442000 ekin = 0.277652365815072 | erot = 0.457119792518877 | epot = -15.3772054038232 | etot = -14.6424332454893 +443000 ekin = 0.261778853590747 | erot = 0.477439412175799 | epot = -15.3816515112488 | etot = -14.6424332454822 +444000 ekin = 0.245040553434245 | erot = 0.497747053376455 | epot = -15.3852208522799 | etot = -14.6424332454692 +445000 ekin = 0.22815726042029 | erot = 0.517529408202492 | epot = -15.3881199140742 | etot = -14.6424332454515 +446000 ekin = 0.211875681729375 | erot = 0.536305196856599 | epot = -15.3906141240179 | etot = -14.6424332454319 +447000 ekin = 0.196923472681452 | erot = 0.553629632753464 | epot = -15.3929863508487 | etot = -14.6424332454138 +448000 ekin = 0.183958277880794 | erot = 0.569096233371 | epot = -15.3954877566523 | etot = -14.6424332454005 +449000 ekin = 0.173515771313211 | erot = 0.582336947151656 | epot = -15.3982859638601 | etot = -14.6424332453953 +450000 ekin = 0.16596236119942 | erot = 0.593021970145928 | epot = -15.4014175767459 | etot = -14.6424332454006 +451000 ekin = 0.161459280835239 | erot = 0.600860851249481 | epot = -15.4047533775022 | etot = -14.6424332454175 +452000 ekin = 0.159944578253891 | erot = 0.605606408076383 | epot = -15.4079842317757 | etot = -14.6424332454454 +453000 ekin = 0.161137653115343 | erot = 0.607062496368097 | epot = -15.410633394965 | etot = -14.6424332454815 +454000 ekin = 0.164567591513362 | erot = 0.605095779306141 | epot = -15.4120966163413 | etot = -14.6424332455218 +455000 ekin = 0.169622334209561 | erot = 0.599650455421321 | epot = -15.4117060351916 | etot = -14.6424332455607 +456000 ekin = 0.175611802350685 | erot = 0.590763702894581 | epot = -15.4088087508385 | etot = -14.6424332455932 +457000 ekin = 0.181835621982265 | erot = 0.578578749363229 | epot = -15.40284761696 | etot = -14.6424332456146 +458000 ekin = 0.187645727030889 | erot = 0.563352302649372 | epot = -15.3934312753016 | etot = -14.6424332456214 +459000 ekin = 0.192495880384907 | erot = 0.54545371714964 | epot = -15.380382843147 | etot = -14.6424332456124 +460000 ekin = 0.195973381637234 | erot = 0.525354597712022 | epot = -15.3637612249374 | etot = -14.6424332455881 +461000 ekin = 0.197811920991222 | erot = 0.503609203464283 | epot = -15.3438543700064 | etot = -14.6424332455509 +462000 ekin = 0.197887724919133 | erot = 0.480827560284776 | epot = -15.3211485307076 | etot = -14.6424332455037 +463000 ekin = 0.196203198485172 | erot = 0.457644248439133 | epot = -15.2962806923751 | etot = -14.6424332454508 +464000 ekin = 0.192863034125905 | erot = 0.434686220431894 | epot = -15.2699824999537 | etot = -14.6424332453959 +465000 ekin = 0.188047435822221 | erot = 0.412542760094015 | epot = -15.2430234412586 | etot = -14.6424332453423 +466000 ekin = 0.181986107552773 | erot = 0.39174001067487 | epot = -15.2161593635207 | etot = -14.642433245293 +467000 ekin = 0.174935400197984 | erot = 0.372721626737719 | epot = -15.1900902721857 | etot = -14.64243324525 +468000 ekin = 0.167159826102143 | erot = 0.355836258353913 | epot = -15.1654293296704 | etot = -14.6424332452144 +469000 ekin = 0.158918218022589 | erot = 0.34133189076746 | epot = -15.1426833539768 | etot = -14.6424332451868 +470000 ekin = 0.150454185653206 | erot = 0.329356584635659 | epot = -15.1222440154559 | etot = -14.642433245167 +471000 ekin = 0.141990180749416 | erot = 0.319964871778407 | epot = -15.1043882976824 | etot = -14.6424332451545 +472000 ekin = 0.13372435386821 | erot = 0.313128906246327 | epot = -15.089286505263 | etot = -14.6424332451484 +473000 ekin = 0.12582939810187 | erot = 0.308753392325055 | epot = -15.0770160355743 | etot = -14.6424332451474 +474000 ekin = 0.118452666363187 | erot = 0.306693264414364 | epot = -15.0675791759277 | etot = -14.6424332451502 +475000 ekin = 0.111716976218892 | erot = 0.306773053291038 | epot = -15.0609232746652 | etot = -14.6424332451553 +476000 ekin = 0.105721655633223 | erot = 0.308806833537935 | epot = -15.0569617343327 | etot = -14.6424332451616 +477000 ekin = 0.100543523675713 | erot = 0.312617617130682 | epot = -15.055594385974 | etot = -14.6424332451676 +478000 ekin = 0.0962376398644524 | erot = 0.31805505563592 | epot = -15.0567259406729 | etot = -14.6424332451726 +479000 ekin = 0.0928377950023796 | erot = 0.325010357031072 | epot = -15.0602813972091 | etot = -14.6424332451757 +480000 ekin = 0.0903568546344123 | erot = 0.333427427764652 | epot = -15.0662175275756 | etot = -14.6424332451766 +481000 ekin = 0.0887871989354825 | erot = 0.343309423711621 | epot = -15.074529867822 | etot = -14.6424332451749 +482000 ekin = 0.0881016191313879 | erot = 0.354720133059457 | epot = -15.085254997362 | etot = -14.6424332451711 +483000 ekin = 0.0882551127429667 | erot = 0.367779908275293 | epot = -15.0984682661837 | etot = -14.6424332451655 +484000 ekin = 0.0891880440123837 | erot = 0.382656193510863 | epot = -15.1142774826819 | etot = -14.6424332451586 +485000 ekin = 0.0908310739090695 | erot = 0.399549033149904 | epot = -15.1328133522102 | etot = -14.6424332451512 +486000 ekin = 0.0931120890965809 | erot = 0.418672269926982 | epot = -15.1542176041678 | etot = -14.6424332451442 +487000 ekin = 0.0959650526362282 | erot = 0.440231422324969 | epot = -15.1786297200997 | etot = -14.6424332451385 +488000 ekin = 0.09934026138313 | erot = 0.464399451388414 | epot = -15.2061729579063 | etot = -14.6424332451348 +489000 ekin = 0.103214957393528 | erot = 0.491291775407016 | epot = -15.2369399779348 | etot = -14.6424332451343 +490000 ekin = 0.107602676592561 | erot = 0.520941965501655 | epot = -15.2709778872321 | etot = -14.6424332451379 +491000 ekin = 0.112559247659633 | erot = 0.553279563919971 | epot = -15.3082720567263 | etot = -14.6424332451467 +492000 ekin = 0.118183136718381 | erot = 0.588111425310919 | epot = -15.3487278071915 | etot = -14.6424332451622 +493000 ekin = 0.124608040121107 | erot = 0.625107908280808 | epot = -15.3921491935878 | etot = -14.6424332451858 +494000 ekin = 0.131986393307421 | erot = 0.663795156036237 | epot = -15.4382147945631 | etot = -14.6424332452194 +495000 ekin = 0.140463823895351 | erot = 0.703554605722113 | epot = -15.4864516748821 | etot = -14.6424332452647 +496000 ekin = 0.150146408031555 | erot = 0.743630741562816 | epot = -15.5362103949171 | etot = -14.6424332453228 +497000 ekin = 0.161064579067727 | erot = 0.783147917316502 | epot = -15.5866457417786 | etot = -14.6424332453944 +498000 ekin = 0.173139219154636 | erot = 0.821136754971001 | epot = -15.6367092196045 | etot = -14.6424332454789 +499000 ekin = 0.186156317831577 | erot = 0.856570103854305 | epot = -15.6851596672597 | etot = -14.6424332455738 +500000 ekin = 0.199756195068125 | erot = 0.888407758271075 | epot = -15.7305971990145 | etot = -14.6424332456753 +501000 ekin = 0.213441517837528 | erot = 0.915648078729389 | epot = -15.7715228423447 | etot = -14.6424332457778 +502000 ekin = 0.226605416599141 | erot = 0.93738343364528 | epot = -15.8064220961188 | etot = -14.6424332458744 +503000 ekin = 0.238577508979596 | erot = 0.952855183120654 | epot = -15.833865938058 | etot = -14.6424332459578 +504000 ekin = 0.24868234701908 | erot = 0.961503066783773 | epot = -15.852618659824 | etot = -14.6424332460212 +505000 ekin = 0.256302488972939 | erot = 0.96300365636181 | epot = -15.8617393913938 | etot = -14.6424332460591 +506000 ekin = 0.26093758314799 | erot = 0.957293217915516 | epot = -15.8606640471316 | etot = -14.6424332460681 +507000 ekin = 0.262251679303339 | erot = 0.944571918253385 | epot = -15.8492568436041 | etot = -14.6424332460474 +508000 ekin = 0.260103184115661 | erot = 0.92528856492912 | epot = -15.8278249950432 | etot = -14.6424332459984 +509000 ekin = 0.254554875284732 | erot = 0.900107536932478 | epot = -15.7970956581425 | etot = -14.6424332459253 +510000 ekin = 0.245864483352381 | erot = 0.86986171798002 | epot = -15.7581594471659 | etot = -14.6424332458335 +511000 ekin = 0.234458914530907 | erot = 0.835496660121178 | epot = -15.7123888203816 | etot = -14.6424332457296 +512000 ekin = 0.220896820243755 | erot = 0.798011684060757 | epot = -15.6613417499247 | etot = -14.6424332456202 +513000 ekin = 0.205824805091356 | erot = 0.758403224573394 | epot = -15.6066612751765 | etot = -14.6424332455118 +514000 ekin = 0.189932244119312 | erot = 0.717614706855625 | epot = -15.5499801963846 | etot = -14.6424332454096 +515000 ekin = 0.173908748202557 | erot = 0.676495918868222 | epot = -15.4928379123889 | etot = -14.6424332453181 +516000 ekin = 0.158407108511411 | erot = 0.63577351602134 | epot = -15.4366138697731 | etot = -14.6424332452404 +517000 ekin = 0.144013350185933 | erot = 0.596033149114553 | epot = -15.3824797444789 | etot = -14.6424332451784 +518000 ekin = 0.131224514119668 | erot = 0.55771282568585 | epot = -15.3313705849382 | etot = -14.6424332451327 +519000 ekin = 0.120434042407116 | erot = 0.521106495595107 | epot = -15.2839737831051 | etot = -14.6424332451028 +520000 ekin = 0.111924165177635 | erot = 0.486376443197646 | epot = -15.240733853463 | etot = -14.6424332450877 +521000 ekin = 0.105864424816456 | erot = 0.453572806058813 | epot = -15.2018704759605 | etot = -14.6424332450853 +522000 ekin = 0.102315362067633 | erot = 0.422658367130362 | epot = -15.1674069742913 | etot = -14.6424332450933 +523000 ekin = 0.101236366465094 | erot = 0.393536647096269 | epot = -15.1372062586706 | etot = -14.6424332451092 +524000 ekin = 0.102496717236358 | erot = 0.366081244307823 | epot = -15.1110112066744 | etot = -14.6424332451302 +525000 ekin = 0.105888887335355 | erot = 0.340164343214516 | epot = -15.0884864757035 | etot = -14.6424332451536 +526000 ekin = 0.111143247849968 | erot = 0.315682368378613 | epot = -15.0692588614059 | etot = -14.6424332451774 +527000 ekin = 0.117943398961207 | erot = 0.292576937806905 | epot = -15.0529535819675 | etot = -14.6424332451994 +528000 ekin = 0.125941474254371 | erot = 0.270849598243589 | epot = -15.0392243177162 | etot = -14.6424332452183 +529000 ekin = 0.134772916008756 | erot = 0.250569317238961 | epot = -15.0277754784808 | etot = -14.642433245233 +530000 ekin = 0.144070383401965 | erot = 0.231872340651302 | epot = -15.0183759692967 | etot = -14.6424332452434 +531000 ekin = 0.153476601968781 | erot = 0.214954741433939 | epot = -15.0108645886523 | etot = -14.6424332452495 +532000 ekin = 0.162656054076991 | erot = 0.200058697647332 | epot = -15.0051479969763 | etot = -14.642433245252 +533000 ekin = 0.171305419079578 | erot = 0.18745414318241 | epot = -15.0011928075133 | etot = -14.6424332452513 +534000 ekin = 0.179162595538559 | erot = 0.177417842692309 | epot = -14.9990136834797 | etot = -14.6424332452488 +535000 ekin = 0.186014006484955 | erot = 0.17021209444076 | epot = -14.9986593461708 | etot = -14.6424332452451 +536000 ekin = 0.191699759238898 | erot = 0.166065149224471 | epot = -15.0001981537044 | etot = -14.642433245241 +537000 ekin = 0.196116169930243 | erot = 0.165155084977473 | epot = -15.003704500145 | etot = -14.6424332452373 +538000 ekin = 0.199215220532696 | erot = 0.167598364569312 | epot = -15.0092468303365 | etot = -14.6424332452345 +539000 ekin = 0.20100070966893 | erot = 0.173443713615195 | epot = -15.0168776685174 | etot = -14.6424332452333 +540000 ekin = 0.201521164037735 | erot = 0.182671367030132 | epot = -15.0266257763018 | etot = -14.6424332452339 +541000 ekin = 0.200859940141596 | erot = 0.195197211440065 | epot = -15.0384903968184 | etot = -14.6424332452368 +542000 ekin = 0.199123298889485 | erot = 0.210880936221535 | epot = -15.0524374803529 | etot = -14.6424332452419 +543000 ekin = 0.196427519384798 | erot = 0.229537017788165 | epot = -15.0683977824221 | etot = -14.6424332452492 +544000 ekin = 0.192886294946265 | erot = 0.25094720200201 | epot = -15.0862667422075 | etot = -14.6424332452593 +545000 ekin = 0.188599710888656 | erot = 0.274873110236005 | epot = -15.1059060663961 | etot = -14.6424332452715 +546000 ekin = 0.18364604524401 | erot = 0.301067663120887 | epot = -15.1271469536507 | etot = -14.6424332452858 +547000 ekin = 0.178077473819964 | erot = 0.329284179376543 | epot = -15.1497948984983 | etot = -14.6424332453018 +548000 ekin = 0.171920510268456 | erot = 0.359282253787671 | epot = -15.1736360093753 | etot = -14.6424332453191 +549000 ekin = 0.165181670578856 | erot = 0.390829837836003 | epot = -15.1984447537518 | etot = -14.6424332453369 +550000 ekin = 0.15785840865594 | erot = 0.423701326923092 | epot = -15.2239929809337 | etot = -14.6424332453547 +551000 ekin = 0.149954809005835 | erot = 0.457671882722257 | epot = -15.2500599370996 | etot = -14.6424332453715 +552000 ekin = 0.141500835822419 | erot = 0.492508662666464 | epot = -15.2764427438757 | etot = -14.6424332453869 +553000 ekin = 0.132573145480449 | erot = 0.527960055130273 | epot = -15.3029664460107 | etot = -14.6424332453999 +554000 ekin = 0.123314645146749 | erot = 0.563744383275372 | epot = -15.3294922738325 | etot = -14.6424332454104 +555000 ekin = 0.113949270900195 | erot = 0.599539792628959 | epot = -15.3559223089471 | etot = -14.642433245418 +556000 ekin = 0.104788088804118 | erot = 0.634977129568407 | epot = -15.3821984637958 | etot = -14.6424332454232 +557000 ekin = 0.0962230654738397 | erot = 0.669637513728588 | epot = -15.4082938246296 | etot = -14.6424332454272 +558000 ekin = 0.0887059614381524 | erot = 0.703055990484034 | epot = -15.4341951973535 | etot = -14.6424332454313 +559000 ekin = 0.0827118847692362 | erot = 0.734732129426798 | epot = -15.4598772596337 | etot = -14.6424332454377 +560000 ekin = 0.0786899547209647 | erot = 0.764147748400966 | epot = -15.4852709485704 | etot = -14.6424332454485 +561000 ekin = 0.0770067720584792 | erot = 0.790791153077553 | epot = -15.5102311706015 | etot = -14.6424332454654 +562000 ekin = 0.0778911706718854 | erot = 0.814186471630276 | epot = -15.5345108877916 | etot = -14.6424332454895 +563000 ekin = 0.0813901113631692 | erot = 0.833925925483943 | epot = -15.5577492823672 | etot = -14.6424332455201 +564000 ekin = 0.0873448530183735 | erot = 0.849702302566485 | epot = -15.5794804011401 | etot = -14.6424332455553 +565000 ekin = 0.0953935152513606 | erot = 0.861338569497979 | epot = -15.5991653303409 | etot = -14.6424332455915 +566000 ekin = 0.105001366117363 | erot = 0.868811531658242 | epot = -15.6162461434002 | etot = -14.6424332456246 +567000 ekin = 0.11551478920907 | erot = 0.872266750929345 | epot = -15.6302147857879 | etot = -14.6424332456494 +568000 ekin = 0.126230320989268 | erot = 0.872022546762513 | epot = -15.6406861134138 | etot = -14.642433245662 +569000 ekin = 0.13646757520452 | erot = 0.868561781939776 | epot = -15.6474626028035 | etot = -14.6424332456592 +570000 ekin = 0.145634823228517 | erot = 0.862511177264942 | epot = -15.6505792461335 | etot = -14.6424332456401 +571000 ekin = 0.153278250259444 | erot = 0.85460899135856 | epot = -15.6503204872235 | etot = -14.6424332456055 +572000 ekin = 0.159109636953228 | erot = 0.845662918619192 | epot = -15.6472058011307 | etot = -14.6424332455583 +573000 ekin = 0.163011362016512 | erot = 0.836500892322368 | epot = -15.6419454998419 | etot = -14.642433245503 +574000 ekin = 0.165021239079037 | erot = 0.827918058207513 | epot = -15.6353725427317 | etot = -14.6424332454451 +575000 ekin = 0.165302195907189 | erot = 0.820623479706097 | epot = -15.6283589210035 | etot = -14.6424332453902 +576000 ekin = 0.164102988099436 | erot = 0.815190165400348 | epot = -15.6217263988437 | etot = -14.642433245344 +577000 ekin = 0.161716152385033 | erot = 0.812011817945282 | epot = -15.6161612156414 | etot = -14.6424332453111 +578000 ekin = 0.158438569369342 | erot = 0.811269345694562 | epot = -15.6121411603589 | etot = -14.642433245295 +579000 ekin = 0.154538688866582 | erot = 0.812909695779756 | epot = -15.609881629944 | etot = -14.6424332452977 +580000 ekin = 0.150232988451456 | erot = 0.816638977239882 | epot = -15.6093052110108 | etot = -14.6424332453195 +581000 ekin = 0.145672809811769 | erot = 0.821931135408107 | epot = -15.610037190579 | etot = -14.6424332453591 +582000 ekin = 0.140941476788221 | erot = 0.828052590347089 | epot = -15.6114273125489 | etot = -14.6424332454136 +583000 ekin = 0.136060602595884 | erot = 0.834102246891801 | epot = -15.6125960949663 | etot = -14.6424332454786 +584000 ekin = 0.131003759893416 | erot = 0.839065139153076 | epot = -15.6125021445954 | etot = -14.6424332455489 +585000 ekin = 0.125715216480047 | erot = 0.841876757443314 | epot = -15.610025219542 | etot = -14.6424332456187 +586000 ekin = 0.120131224766283 | erot = 0.841493945660697 | epot = -15.6040584161089 | etot = -14.6424332456819 +587000 ekin = 0.114201380569862 | erot = 0.836967317747552 | epot = -15.5936019440503 | etot = -14.6424332457329 +588000 ekin = 0.107907808224941 | erot = 0.82750959597709 | epot = -15.577850649969 | etot = -14.642433245767 +589000 ekin = 0.101280337908465 | erot = 0.812554260667714 | epot = -15.5562678443569 | etot = -14.6424332457808 +590000 ekin = 0.0944063548781498 | erot = 0.791799488415112 | epot = -15.5286390890655 | etot = -14.6424332457722 +591000 ekin = 0.0874345511051164 | erot = 0.765233519218438 | epot = -15.4951013160648 | etot = -14.6424332457413 +592000 ekin = 0.0805723392090151 | erot = 0.733139214281057 | epot = -15.4561447991796 | etot = -14.6424332456895 +593000 ekin = 0.0740771594091624 | erot = 0.696077455345293 | epot = -15.4125878603745 | etot = -14.6424332456201 +594000 ekin = 0.0682423089615835 | erot = 0.654850963355498 | epot = -15.3655265178546 | etot = -14.6424332455375 +595000 ekin = 0.0633782539035135 | erot = 0.610451848321739 | epot = -15.3162633476725 | etot = -14.6424332454472 +596000 ekin = 0.0597906540673872 | erot = 0.563997548399991 | epot = -15.2662214478226 | etot = -14.6424332453552 +597000 ekin = 0.0577565493651072 | erot = 0.516660644083797 | epot = -15.2168504387165 | etot = -14.6424332452676 +598000 ekin = 0.0575003158564822 | erot = 0.469598294353737 | epot = -15.1695318554 | etot = -14.6424332451897 +599000 ekin = 0.0591710965315271 | erot = 0.423886769451641 | epot = -15.1254911111098 | etot = -14.6424332451266 +600000 ekin = 0.0628234356919084 | erot = 0.380465849282374 | epot = -15.085722530056 | etot = -14.6424332450817 +601000 ekin = 0.0684027903404234 | erot = 0.340096852290236 | epot = -15.0509328876879 | etot = -14.6424332450572 +602000 ekin = 0.0757374499151454 | erot = 0.303336891510158 | epot = -15.0215075864789 | etot = -14.6424332450536 +603000 ekin = 0.0845381560125067 | erot = 0.270530726253859 | epot = -14.9975021273365 | etot = -14.6424332450701 +604000 ekin = 0.0944063594091286 | erot = 0.241820347964902 | epot = -14.9786599524778 | etot = -14.6424332451038 +605000 ekin = 0.10485156246129 | erot = 0.217171224792453 | epot = -14.9644560324042 | etot = -14.6424332451505 +606000 ekin = 0.115317556389963 | erot = 0.19641293035746 | epot = -14.9541637319522 | etot = -14.6424332452047 +607000 ekin = 0.125216580352814 | erot = 0.179290709848685 | epot = -14.9469405354619 | etot = -14.6424332452604 +608000 ekin = 0.133969542489555 | erot = 0.165523445158836 | epot = -14.9419262329593 | etot = -14.6424332453109 +609000 ekin = 0.141049537027034 | erot = 0.154862582266178 | epot = -14.9383453646431 | etot = -14.6424332453499 +610000 ekin = 0.146025095174092 | erot = 0.1471460408894 | epot = -14.9356043814358 | etot = -14.6424332453723 +611000 ekin = 0.148599079333654 | erot = 0.142341118194537 | epot = -14.9333734429025 | etot = -14.6424332453743 +612000 ekin = 0.148639027540038 | erot = 0.140571068728109 | epot = -14.9316433416225 | etot = -14.6424332453543 +613000 ekin = 0.146195193891189 | erot = 0.14212144139606 | epot = -14.9307498806004 | etot = -14.6424332453132 +614000 ekin = 0.141503544703117 | erot = 0.147424293659367 | epot = -14.9313610836164 | etot = -14.6424332452539 +615000 ekin = 0.134972482667994 | erot = 0.157020849768205 | epot = -14.9344265776182 | etot = -14.642433245182 +616000 ekin = 0.127153892886345 | erot = 0.171505679771382 | epot = -14.9410928177621 | etot = -14.6424332451044 +617000 ekin = 0.118700960496639 | erot = 0.191457667913243 | epot = -14.9525918734392 | etot = -14.6424332450293 +618000 ekin = 0.110316794781978 | erot = 0.217364584488656 | epot = -14.9701146242355 | etot = -14.6424332449648 +619000 ekin = 0.102698942666746 | erot = 0.249548776229802 | epot = -14.9946809638153 | etot = -14.6424332449188 +620000 ekin = 0.0964852203328029 | erot = 0.28810131748882 | epot = -15.0270197827189 | etot = -14.6424332448972 +621000 ekin = 0.0922059091543824 | erot = 0.332831044361685 | epot = -15.0674701984207 | etot = -14.6424332449047 +622000 ekin = 0.0902463647122828 | erot = 0.383233451857076 | epot = -15.1159130615124 | etot = -14.6424332449431 +623000 ekin = 0.0908226920728038 | erot = 0.438482716259981 | epot = -15.1717386533448 | etot = -14.642433245012 +624000 ekin = 0.0939716062548715 | erot = 0.497448307331879 | epot = -15.2338531586956 | etot = -14.6424332451088 +625000 ekin = 0.0995541611252495 | erot = 0.55873588677621 | epot = -15.3007232931297 | etot = -14.6424332452283 +626000 ekin = 0.107271859328467 | erot = 0.620750477447864 | epot = -15.37045558214 | etot = -14.6424332453637 +627000 ekin = 0.116692826740179 | erot = 0.681778220892588 | epot = -15.4409042931397 | etot = -14.642433245507 +628000 ekin = 0.127285245275851 | erot = 0.740081431761277 | epot = -15.5097999226863 | etot = -14.6424332456492 +629000 ekin = 0.138455039155779 | erot = 0.794000196762996 | epot = -15.5748884817003 | etot = -14.6424332457815 +630000 ekin = 0.14958484293864 | erot = 0.842052640233787 | epot = -15.6340707290682 | etot = -14.6424332458958 +631000 ekin = 0.160071499854153 | erot = 0.883025442872994 | epot = -15.6855301887124 | etot = -14.6424332459852 +632000 ekin = 0.169359720293479 | erot = 0.916046503422886 | epot = -15.7278394697615 | etot = -14.6424332460451 +633000 ekin = 0.176970053692838 | erot = 0.940632922938759 | epot = -15.7600362227044 | etot = -14.6424332460728 +634000 ekin = 0.18251996128985 | erot = 0.956709735133355 | epot = -15.7816629424915 | etot = -14.6424332460683 +635000 ekin = 0.185737466035171 | erot = 0.964597760207225 | epot = -15.7927684722762 | etot = -14.6424332460338 +636000 ekin = 0.186467519302491 | erot = 0.964972204258569 | epot = -15.7938729695347 | etot = -14.6424332459737 +637000 ekin = 0.184671774603369 | erot = 0.958796660379843 | epot = -15.7859016808768 | etot = -14.6424332458936 +638000 ekin = 0.18042282577668 | erot = 0.947239527077098 | epot = -15.770095598654 | etot = -14.6424332458002 +639000 ekin = 0.173894119063272 | erot = 0.931581224200833 | epot = -15.7479085889646 | etot = -14.6424332457005 +640000 ekin = 0.165346701826059 | erot = 0.913120838758217 | epot = -15.720900786185 | etot = -14.6424332456007 +641000 ekin = 0.155113786101867 | erot = 0.893090060094414 | epot = -15.6906370917029 | etot = -14.6424332455066 +642000 ekin = 0.143583869242346 | erot = 0.872580710310524 | epot = -15.6585978249756 | etot = -14.6424332454227 +643000 ekin = 0.131182953687712 | erot = 0.85249016805802 | epot = -15.626106367098 | etot = -14.6424332453522 +644000 ekin = 0.118356305759397 | erot = 0.833486853993089 | epot = -15.5942764050497 | etot = -14.6424332452972 +645000 ekin = 0.105550209083444 | erot = 0.815995971214604 | epot = -15.5639794255564 | etot = -14.6424332452583 +646000 ekin = 0.0931942744180207 | erot = 0.800204061931992 | epot = -15.5358315815853 | etot = -14.6424332452353 +647000 ekin = 0.0816850001788838 | erot = 0.786079744440617 | epot = -15.5101979898464 | etot = -14.6424332452269 +648000 ekin = 0.0713713598428998 | erot = 0.773407243191854 | epot = -15.4872118482658 | etot = -14.6424332452311 +649000 ekin = 0.0625431628711437 | erot = 0.761828976528577 | epot = -15.466805384645 | etot = -14.6424332452453 +650000 ekin = 0.0554227735501042 | erot = 0.750893453411344 | epot = -15.4487494722283 | etot = -14.6424332452669 +651000 ekin = 0.0501605027659902 | erot = 0.740104978445366 | epot = -15.4326987265041 | etot = -14.6424332452927 +652000 ekin = 0.0468336713668948 | erot = 0.728972100417369 | epot = -15.4182390171042 | etot = -14.64243324532 +653000 ekin = 0.0454490492583012 | erot = 0.71705228594169 | epot = -15.4049345805459 | etot = -14.6424332453459 +654000 ekin = 0.0459481524956013 | erot = 0.703990869780751 | epot = -15.3923722676445 | etot = -14.6424332453682 +655000 ekin = 0.0482147495301563 | erot = 0.689552835103781 | epot = -15.3802008300186 | etot = -14.6424332453846 +656000 ekin = 0.052083876127999 | erot = 0.6736463327468 | epot = -15.3681634542687 | etot = -14.6424332453939 +657000 ekin = 0.0573516620867098 | erot = 0.656337023113139 | epot = -15.3561219305948 | etot = -14.6424332453949 +658000 ekin = 0.0637853134946659 | erot = 0.637852348218005 | epot = -15.3440709071003 | etot = -14.6424332453876 +659000 ekin = 0.0711326702887129 | erot = 0.618574815847064 | epot = -15.3321407315083 | etot = -14.6424332453725 +660000 ekin = 0.0791308828116024 | erot = 0.599023454708815 | epot = -15.3205875828713 | etot = -14.6424332453509 +661000 ekin = 0.0875139366244679 | erot = 0.579822939748233 | epot = -15.3097701216978 | etot = -14.6424332453251 +662000 ekin = 0.0960190004205311 | erot = 0.561660610348993 | epot = -15.3001128560677 | etot = -14.6424332452982 +663000 ekin = 0.104391848885269 | erot = 0.54523274605647 | epot = -15.2920578402154 | etot = -14.6424332452737 +664000 ekin = 0.112391863389534 | erot = 0.531182949320087 | epot = -15.286008057965 | etot = -14.6424332452554 +665000 ekin = 0.119797262719802 | erot = 0.520037124798746 | epot = -15.2822676327654 | etot = -14.6424332452468 +666000 ekin = 0.126411190061237 | erot = 0.512141060962394 | epot = -15.2809854962748 | etot = -14.6424332452511 +667000 ekin = 0.132069035722096 | erot = 0.507607681730268 | epot = -15.2821099627224 | etot = -14.64243324527 +668000 ekin = 0.13664691453854 | erot = 0.506281315754884 | epot = -15.2853614755972 | etot = -14.6424332453038 +669000 ekin = 0.140070616008884 | erot = 0.507725566171511 | epot = -15.2902294275315 | etot = -14.6424332453511 +670000 ekin = 0.142323740902266 | erot = 0.511239425097731 | epot = -15.2959964114084 | etot = -14.6424332454084 +671000 ekin = 0.143453306298606 | erot = 0.515903234043229 | epot = -15.3017897858128 | etot = -14.642433245471 +672000 ekin = 0.143571012728166 | erot = 0.520652256715664 | epot = -15.3066565149767 | etot = -14.6424332455328 +673000 ekin = 0.142848733833156 | erot = 0.52437156335394 | epot = -15.3096535427749 | etot = -14.6424332455878 +674000 ekin = 0.1415076132746 | erot = 0.526002362927187 | epot = -15.3099432218319 | etot = -14.6424332456301 +675000 ekin = 0.13980130282334 | erot = 0.524647629020819 | epot = -15.3068821774991 | etot = -14.6424332456549 +676000 ekin = 0.137995095209388 | erot = 0.519664439037725 | epot = -15.3000927799067 | etot = -14.6424332456596 +677000 ekin = 0.136343677284998 | erot = 0.510732098514415 | epot = -15.2895090214424 | etot = -14.642433245643 +678000 ekin = 0.135070664123473 | erot = 0.497888575253319 | epot = -15.2753924849829 | etot = -14.6424332456061 +679000 ekin = 0.134352810446714 | erot = 0.481532294129922 | epot = -15.2583183501282 | etot = -14.6424332455516 +680000 ekin = 0.134310862658442 | erot = 0.462390968603332 | epot = -15.2391350767452 | etot = -14.6424332454834 +681000 ekin = 0.135007638926465 | erot = 0.441462941783532 | epot = -15.2189038261164 | etot = -14.6424332454064 +682000 ekin = 0.136452461528359 | erot = 0.419938865037162 | epot = -15.1988245718911 | etot = -14.6424332453256 +683000 ekin = 0.138609887401901 | erot = 0.399112293315355 | epot = -15.1801554259633 | etot = -14.642433245246 +684000 ekin = 0.141410065652158 | erot = 0.380287181762659 | epot = -15.1641304925878 | etot = -14.642433245173 +685000 ekin = 0.144758102725849 | erot = 0.364688846299896 | epot = -15.1518801941367 | etot = -14.6424332451109 +686000 ekin = 0.148540467122542 | erot = 0.353383275614958 | epot = -15.1443569878014 | etot = -14.6424332450639 +687000 ekin = 0.152627512101174 | erot = 0.347208212231079 | epot = -15.1422689693677 | etot = -14.6424332450355 +688000 ekin = 0.156872371009907 | erot = 0.346718408270883 | epot = -15.1460240243093 | etot = -14.6424332450285 +689000 ekin = 0.161107527975576 | erot = 0.352146941114484 | epot = -15.1556877141346 | etot = -14.6424332450445 +690000 ekin = 0.165141087380535 | erot = 0.363384304940302 | epot = -15.1709586374048 | etot = -14.642433245084 +691000 ekin = 0.16875504264806 | erot = 0.379976931153832 | epot = -15.1911652189475 | etot = -14.6424332451456 +692000 ekin = 0.171707649701815 | erot = 0.401146558394006 | epot = -15.2152874533222 | etot = -14.6424332452264 +693000 ekin = 0.173741393440444 | erot = 0.425831232783773 | epot = -15.2420058715459 | etot = -14.6424332453217 +694000 ekin = 0.174597110621473 | erot = 0.452747528134232 | epot = -15.2697778841809 | etot = -14.6424332454252 +695000 ekin = 0.174033757468432 | erot = 0.480471830915669 | epot = -15.2969388339132 | etot = -14.6424332455291 +696000 ekin = 0.171852263360605 | erot = 0.507536398150921 | epot = -15.3218219071368 | etot = -14.6424332456253 +697000 ekin = 0.167921065286616 | erot = 0.532533688685243 | epot = -15.3428879996772 | etot = -14.6424332457054 +698000 ekin = 0.162200409472727 | erot = 0.55422061991701 | epot = -15.3588542751519 | etot = -14.6424332457621 +699000 ekin = 0.15476241571153 | erot = 0.5716133610199 | epot = -15.3688090225212 | etot = -14.6424332457897 +700000 ekin = 0.14580423000504 | erot = 0.584063387080082 | epot = -15.3723008628698 | etot = -14.6424332457847 +701000 ekin = 0.135652269555348 | erot = 0.591306922713837 | epot = -15.3693924380155 | etot = -14.6424332457463 +702000 ekin = 0.124756460204831 | erot = 0.59348246434204 | epot = -15.3606721702235 | etot = -14.6424332456766 +703000 ekin = 0.113674325949313 | erot = 0.591114401850656 | epot = -15.3472219733804 | etot = -14.6424332455805 +704000 ekin = 0.10304567594439 | erot = 0.585064323190966 | epot = -15.3305432446002 | etot = -14.6424332454648 +705000 ekin = 0.0935593581958762 | erot = 0.576454826529771 | epot = -15.3124474300639 | etot = -14.6424332453383 +706000 ekin = 0.0859140824287833 | erot = 0.566573150252444 | epot = -15.2949204778916 | etot = -14.6424332452103 +707000 ekin = 0.0807756759567746 | erot = 0.556763427605772 | epot = -15.2799723486536 | etot = -14.642433245091 +708000 ekin = 0.0787333622616091 | erot = 0.548316855287971 | epot = -15.2694834625388 | etot = -14.6424332449892 +709000 ekin = 0.0802577669172368 | erot = 0.542368667950884 | epot = -15.2650596797811 | etot = -14.642433244913 +710000 ekin = 0.0856633545554253 | erot = 0.539809747046289 | epot = -15.2679063464703 | etot = -14.6424332448686 +711000 ekin = 0.0950778519056264 | erot = 0.541219180888341 | epot = -15.2787302776541 | etot = -14.6424332448601 +712000 ekin = 0.108420876625267 | erot = 0.546822307908336 | epot = -15.2976764294225 | etot = -14.6424332448889 +713000 ekin = 0.125393451698069 | erot = 0.556476834654442 | epot = -15.3243035313066 | etot = -14.642433244954 +714000 ekin = 0.145479367624701 | erot = 0.569687600115953 | epot = -15.3576002127927 | etot = -14.642433245052 +715000 ekin = 0.167958541120038 | erot = 0.585648522299648 | epot = -15.3960403085969 | etot = -14.6424332451773 +716000 ekin = 0.191931735854292 | erot = 0.603308292527993 | epot = -15.4376732737045 | etot = -14.6424332453222 +717000 ekin = 0.216355400179768 | erot = 0.621454592033853 | epot = -15.4802432376918 | etot = -14.6424332454782 +718000 ekin = 0.240085056513064 | erot = 0.638810139728766 | epot = -15.5213284418775 | etot = -14.6424332456357 +719000 ekin = 0.261925698577658 | erot = 0.654132895983949 | epot = -15.5584918403468 | etot = -14.6424332457852 +720000 ekin = 0.280687969313511 | erot = 0.666312379865697 | epot = -15.5894335950967 | etot = -14.6424332459175 +721000 ekin = 0.295249345590605 | erot = 0.674454385927248 | epot = -15.6121369775423 | etot = -14.6424332460244 +722000 ekin = 0.304619886334631 | erot = 0.677947410255691 | epot = -15.625000542689 | etot = -14.6424332460987 +723000 ekin = 0.308011983728238 | erot = 0.676505724572098 | epot = -15.626950954435 | etot = -14.6424332461346 +724000 ekin = 0.304912667283913 | erot = 0.670186105902335 | epot = -15.6175320193145 | etot = -14.6424332461282 +725000 ekin = 0.295155116710332 | erot = 0.659377522493187 | epot = -15.5969658852808 | etot = -14.6424332460772 +726000 ekin = 0.278983134898071 | erot = 0.644765363163033 | epot = -15.5661817440431 | etot = -14.642433245982 +727000 ekin = 0.257098790791563 | erot = 0.627273860368268 | epot = -15.5268058970054 | etot = -14.6424332458455 +728000 ekin = 0.230680158271426 | erot = 0.607992016186298 | epot = -15.4811054201321 | etot = -14.6424332456743 +729000 ekin = 0.201354496272596 | erot = 0.588089464040467 | epot = -15.431877205792 | etot = -14.6424332454789 +730000 ekin = 0.171114103974836 | erot = 0.568729214721698 | epot = -15.3822765639703 | etot = -14.6424332452738 +731000 ekin = 0.142168923907651 | erot = 0.550984135076315 | epot = -15.3355863040605 | etot = -14.6424332450765 +732000 ekin = 0.116742007096091 | erot = 0.535763349049021 | epot = -15.2949386010514 | etot = -14.6424332449063 +733000 ekin = 0.0968293027534119 | erot = 0.523753647326195 | epot = -15.2630161948611 | etot = -14.6424332447815 +734000 ekin = 0.0839596135584089 | erot = 0.515379592342255 | epot = -15.2417724506168 | etot = -14.6424332447161 +735000 ekin = 0.0789983701762997 | erot = 0.510784464198618 | epot = -15.2322160790924 | etot = -14.6424332447175 +736000 ekin = 0.0820355551921124 | erot = 0.509832642267912 | epot = -15.2343014422445 | etot = -14.6424332447845 +737000 ekin = 0.092382712385484 | erot = 0.512132550856022 | epot = -15.246948508149 | etot = -14.6424332449075 +738000 ekin = 0.108680448513128 | erot = 0.517077971027173 | epot = -15.2681916646103 | etot = -14.64243324507 +739000 ekin = 0.129093715682691 | erot = 0.523904364925655 | epot = -15.2954313258603 | etot = -14.642433245252 +740000 ekin = 0.151555277793326 | erot = 0.531755895778055 | epot = -15.3257444190045 | etot = -14.6424332454331 +741000 ekin = 0.174012721806035 | erot = 0.539758083451399 | epot = -15.3562040508525 | etot = -14.6424332455951 +742000 ekin = 0.194640916830793 | erot = 0.547090549697037 | epot = -15.384164712252 | etot = -14.6424332457242 +743000 ekin = 0.211995737397977 | erot = 0.553054125335024 | epot = -15.4074831085446 | etot = -14.6424332458116 +744000 ekin = 0.225100508722008 | erot = 0.557126762307225 | epot = -15.4246605168831 | etot = -14.6424332458539 +745000 ekin = 0.233469424485825 | erot = 0.559003260236789 | epot = -15.4349059305745 | etot = -14.6424332458519 +746000 ekin = 0.23707991346408 | erot = 0.558614810498058 | epot = -15.4381279697723 | etot = -14.6424332458102 +747000 ekin = 0.236308652983949 | erot = 0.556125790081372 | epot = -15.4348676888016 | etot = -14.6424332457363 +748000 ekin = 0.231845097886983 | erot = 0.551907079329025 | epot = -15.4261854228555 | etot = -14.6424332456395 +749000 ekin = 0.224593843483339 | erot = 0.546487360028757 | epot = -15.4135144490424 | etot = -14.6424332455303 +750000 ekin = 0.215574369391403 | erot = 0.540486233484167 | epot = -15.3984938482956 | etot = -14.64243324542 +751000 ekin = 0.205824583426058 | erot = 0.534535356763698 | epot = -15.382793185509 | etot = -14.6424332453192 +752000 ekin = 0.196313335741561 | erot = 0.52919581521731 | epot = -15.3679423961964 | etot = -14.6424332452375 +753000 ekin = 0.187866475787076 | erot = 0.524881252730185 | epot = -15.3551809736995 | etot = -14.6424332451822 +754000 ekin = 0.181110613625657 | erot = 0.521796491095279 | epot = -15.345340349879 | etot = -14.6424332451581 +755000 ekin = 0.176438042203778 | erot = 0.519900210803623 | epot = -15.3387714981735 | etot = -14.6424332451661 +756000 ekin = 0.173994962646486 | erot = 0.518897676280608 | epot = -15.3353258841311 | etot = -14.642433245204 +757000 ekin = 0.173693190270073 | erot = 0.518265706177119 | epot = -15.3343921417132 | etot = -14.642433245266 +758000 ekin = 0.175243155014324 | erot = 0.517307659815294 | epot = -15.3349840601735 | etot = -14.6424332453439 +759000 ekin = 0.178203703092602 | erot = 0.515231902157482 | epot = -15.3358688506779 | etot = -14.6424332454278 +760000 ekin = 0.182042463548487 | erot = 0.51124383794149 | epot = -15.3357195469977 | etot = -14.6424332455077 +761000 ekin = 0.186199747761053 | erot = 0.50463982554006 | epot = -15.3332728188755 | etot = -14.6424332455744 +762000 ekin = 0.190149235945104 | erot = 0.494891409026585 | epot = -15.3274738905921 | etot = -14.6424332456204 +763000 ekin = 0.193449921094625 | erot = 0.481710238280476 | epot = -15.3175934050158 | etot = -14.6424332456407 +764000 ekin = 0.195785552426496 | erot = 0.465087294345703 | epot = -15.3033060924053 | etot = -14.6424332456331 +765000 ekin = 0.196989678184872 | erot = 0.445303873487263 | epot = -15.2847267972702 | etot = -14.6424332455981 +766000 ekin = 0.197055919182987 | erot = 0.422915440288454 | epot = -15.2624046050099 | etot = -14.6424332455385 +767000 ekin = 0.19613407649406 | erot = 0.398712320920584 | epot = -15.2372796428736 | etot = -14.6424332454589 +768000 ekin = 0.194513096652813 | erot = 0.37366293895697 | epot = -15.2106092809754 | etot = -14.6424332453656 +769000 ekin = 0.192592017627635 | erot = 0.348845887484862 | epot = -15.183871150378 | etot = -14.6424332452655 +770000 ekin = 0.190840163686923 | erot = 0.325376840212478 | epot = -15.1586502490658 | etot = -14.6424332451664 +771000 ekin = 0.189748397228249 | erot = 0.304335529900872 | epot = -15.1365171722054 | etot = -14.6424332450763 +772000 ekin = 0.18977434185156 | erot = 0.286697153922422 | epot = -15.1189047407765 | etot = -14.6424332450026 +773000 ekin = 0.191286034501482 | erot = 0.273271857838015 | epot = -15.1069911372911 | etot = -14.6424332449516 +774000 ekin = 0.194510000609465 | erot = 0.264655458971731 | epot = -15.1015987045099 | etot = -14.6424332449287 +775000 ekin = 0.199490639679827 | erot = 0.261194193157327 | epot = -15.1031180777734 | etot = -14.6424332449363 +776000 ekin = 0.206067477065984 | erot = 0.26296580393673 | epot = -15.1114665259772 | etot = -14.6424332449745 +777000 ekin = 0.213875019086146 | erot = 0.269778568413633 | epot = -15.1260868325404 | etot = -14.6424332450407 +778000 ekin = 0.222366868965164 | erot = 0.281188790676632 | epot = -15.1459889047712 | etot = -14.6424332451294 +779000 ekin = 0.230862102268941 | erot = 0.2965359441758 | epot = -15.1698312916782 | etot = -14.6424332452334 +780000 ekin = 0.238608567019415 | erot = 0.314993169090579 | epot = -15.1960349814538 | etot = -14.6424332453438 +781000 ekin = 0.244855557741695 | erot = 0.335629445234049 | epot = -15.222918248427 | etot = -14.6424332454513 +782000 ekin = 0.248927612478521 | erot = 0.357478674283205 | epot = -15.2488395323088 | etot = -14.642433245547 +783000 ekin = 0.250291897529516 | erot = 0.379610269023755 | epot = -15.2723354121766 | etot = -14.6424332456234 +784000 ekin = 0.248613283253053 | erot = 0.401195731117637 | epot = -15.2922422600447 | etot = -14.642433245674 +785000 ekin = 0.243793133450592 | erot = 0.421566090460737 | epot = -15.3077924696064 | etot = -14.6424332456951 +786000 ekin = 0.23598950185229 | erot = 0.440255905200772 | epot = -15.3186786527377 | etot = -14.6424332456846 +787000 ekin = 0.225617610784087 | erot = 0.457030673426299 | epot = -15.3250815298539 | etot = -14.6424332456436 +788000 ekin = 0.213330260901152 | erot = 0.471895861690097 | epot = -15.3276593681662 | etot = -14.642433245575 +789000 ekin = 0.19997849967651 | erot = 0.485087183877581 | epot = -15.3274989290384 | etot = -14.6424332454844 +790000 ekin = 0.186553834702627 | erot = 0.497043141237974 | epot = -15.3260302213197 | etot = -14.6424332453791 +791000 ekin = 0.174114766792028 | erot = 0.508362048565589 | epot = -15.3249100606257 | etot = -14.6424332452681 +792000 ekin = 0.163702420431615 | erot = 0.519746739177318 | epot = -15.3258824047698 | etot = -14.6424332451609 +793000 ekin = 0.156252224966357 | erot = 0.531940822986537 | epot = -15.3306262930203 | etot = -14.6424332450674 +794000 ekin = 0.152510350035351 | erot = 0.545660777312736 | epot = -15.3406043723442 | etot = -14.6424332449961 +795000 ekin = 0.152964251158983 | erot = 0.561528326979184 | epot = -15.3569258230923 | etot = -14.6424332449541 +796000 ekin = 0.157795747358379 | erot = 0.58000757877651 | epot = -15.3802365710807 | etot = -14.6424332449459 +797000 ekin = 0.166862457859208 | erot = 0.601351255568297 | epot = -15.4106469584007 | etot = -14.6424332449732 +798000 ekin = 0.179709603433377 | erot = 0.625560121844245 | epot = -15.4477029703127 | etot = -14.642433245035 +799000 ekin = 0.195609966062416 | erot = 0.65235924717518 | epot = -15.4904024583651 | etot = -14.6424332451275 +800000 ekin = 0.213626158791744 | erot = 0.681194021872009 | epot = -15.5372534259083 | etot = -14.6424332452445 +801000 ekin = 0.232687040193829 | erot = 0.711247726384584 | epot = -15.5863680119569 | etot = -14.6424332453785 +802000 ekin = 0.251669429106226 | erot = 0.741480919833726 | epot = -15.6355835944605 | etot = -14.6424332455205 +803000 ekin = 0.269477067858271 | erot = 0.77069100841835 | epot = -15.6826013219381 | etot = -14.6424332456615 +804000 ekin = 0.2851105414574 | erot = 0.797588259155217 | epot = -15.7251320464048 | etot = -14.6424332457922 +805000 ekin = 0.297723982505655 | erot = 0.82088252879607 | epot = -15.7610397572062 | etot = -14.6424332459044 +806000 ekin = 0.306666387686443 | erot = 0.839373432909784 | epot = -15.7884730665875 | etot = -14.6424332459913 +807000 ekin = 0.311506975554881 | erot = 0.852035914442116 | epot = -15.8059761360445 | etot = -14.6424332460475 +808000 ekin = 0.31204517625202 | erot = 0.858093398524567 | epot = -15.8125718208467 | etot = -14.6424332460701 +809000 ekin = 0.308306642386009 | erot = 0.857071970755237 | epot = -15.8078118591995 | etot = -14.6424332460582 +810000 ekin = 0.3005272205585 | erot = 0.848831113925777 | epot = -15.7917915804977 | etot = -14.6424332460134 +811000 ekin = 0.289127204417746 | erot = 0.83356913861968 | epot = -15.7651295889766 | etot = -14.6424332459392 +812000 ekin = 0.274678427598231 | erot = 0.811804116491095 | epot = -15.7289157899298 | etot = -14.6424332458404 +813000 ekin = 0.257866835579171 | erot = 0.784333459541309 | epot = -15.684633540844 | etot = -14.6424332457235 +814000 ekin = 0.23945308058907 | erot = 0.752176980195558 | epot = -15.63406330638 | etot = -14.6424332455953 +815000 ekin = 0.220233415146299 | erot = 0.716509170266206 | epot = -15.5791758308753 | etot = -14.6424332454628 +816000 ekin = 0.201002751041202 | erot = 0.678586569747871 | epot = -15.5220225661217 | etot = -14.6424332453326 +817000 ekin = 0.18252126107488 | erot = 0.639675603864852 | epot = -15.4646301101504 | etot = -14.6424332452107 +818000 ekin = 0.165485401522705 | erot = 0.600985363831257 | epot = -15.4089040104563 | etot = -14.6424332451023 +819000 ekin = 0.150503789775637 | erot = 0.563608719248849 | epot = -15.356545754036 | etot = -14.6424332450115 +820000 ekin = 0.138078032174191 | erot = 0.528474068971486 | epot = -15.3089853460871 | etot = -14.6424332449414 +821000 ekin = 0.128588386726458 | erot = 0.496309093116269 | epot = -15.2673307247368 | etot = -14.6424332448941 +822000 ekin = 0.122284066133841 | erot = 0.467617125513468 | epot = -15.2323344365177 | etot = -14.6424332448704 +823000 ekin = 0.119278020922153 | erot = 0.442666228475553 | epot = -15.2043774942682 | etot = -14.6424332448705 +824000 ekin = 0.119546158602336 | erot = 0.421490682734476 | epot = -15.1834700862298 | etot = -14.642433244893 +825000 ekin = 0.122931110514093 | erot = 0.403904342218594 | epot = -15.1692686976687 | etot = -14.6424332449361 +826000 ekin = 0.129150803764777 | erot = 0.389525074993895 | epot = -15.1611091237552 | etot = -14.6424332449966 +827000 ekin = 0.137812176400527 | erot = 0.377809252263535 | epot = -15.1580546737348 | etot = -14.6424332450707 +828000 ekin = 0.148430331610601 | erot = 0.368094906955077 | epot = -15.1589584837195 | etot = -14.6424332451538 +829000 ekin = 0.160453205764727 | erot = 0.359651737503703 | epot = -15.1625381885089 | etot = -14.6424332452404 +830000 ekin = 0.173291382900529 | erot = 0.351735589536635 | epot = -15.1674602177621 | etot = -14.642433245325 +831000 ekin = 0.186352012967339 | erot = 0.343644456321088 | epot = -15.17242971469 | etot = -14.6424332454015 +832000 ekin = 0.199074924610278 | erot = 0.334772487912379 | epot = -15.1762806579876 | etot = -14.6424332454649 +833000 ekin = 0.210968084885577 | erot = 0.324658115180513 | epot = -15.1780594455764 | etot = -14.6424332455103 +834000 ekin = 0.22163875726204 | erot = 0.313022323434694 | epot = -15.1770943262316 | etot = -14.6424332455348 +835000 ekin = 0.230816330006794 | erot = 0.299793483319765 | epot = -15.1730430588635 | etot = -14.6424332455369 +836000 ekin = 0.238363132178559 | erot = 0.285116039954826 | epot = -15.1659124176508 | etot = -14.6424332455174 +837000 ekin = 0.244270841534548 | erot = 0.269341751254572 | epot = -15.1560458382684 | etot = -14.6424332454793 +838000 ekin = 0.248642320238245 | erot = 0.253003904099761 | epot = -15.144079469765 | etot = -14.642433245427 +839000 ekin = 0.251661569328948 | erot = 0.236776758984022 | epot = -15.1308715736795 | etot = -14.6424332453665 +840000 ekin = 0.253557306828097 | erot = 0.221424057159249 | epot = -15.1174146092912 | etot = -14.6424332453038 +841000 ekin = 0.254567562695129 | erot = 0.20774147574213 | epot = -15.1047422836817 | etot = -14.6424332452444 +842000 ekin = 0.254912814680555 | erot = 0.196498262353486 | epot = -15.0938443222266 | etot = -14.6424332451926 +843000 ekin = 0.25478313076125 | erot = 0.188382921786766 | epot = -15.0855992976989 | etot = -14.6424332451509 +844000 ekin = 0.254340789692162 | erot = 0.183956927272162 | epot = -15.0807309620847 | etot = -14.6424332451204 +845000 ekin = 0.253734932885183 | erot = 0.183619247980868 | epot = -15.0797874259671 | etot = -14.6424332451011 +846000 ekin = 0.253120504189248 | erot = 0.187583282240197 | epot = -15.0831370315218 | etot = -14.6424332450923 +847000 ekin = 0.252671650081459 | erot = 0.195866742639432 | epot = -15.0909716378146 | etot = -14.6424332450937 +848000 ekin = 0.252580915304066 | erot = 0.208294222463377 | epot = -15.103308382873 | etot = -14.6424332451056 +849000 ekin = 0.253039966843089 | erot = 0.224511555531961 | epot = -15.1199847675035 | etot = -14.6424332451285 +850000 ekin = 0.254204001794782 | erot = 0.244010590097847 | epot = -15.1406478370558 | etot = -14.6424332451632 +851000 ekin = 0.256148339024743 | erot = 0.266162563602639 | epot = -15.1647441478372 | etot = -14.6424332452098 +852000 ekin = 0.258829686440357 | erot = 0.290257858698255 | epot = -15.1915207904057 | etot = -14.6424332452671 +853000 ekin = 0.262064657830147 | erot = 0.315549558167899 | epot = -15.2200474613301 | etot = -14.642433245332 +854000 ekin = 0.265534116125842 | erot = 0.341297947736774 | epot = -15.2492653092626 | etot = -14.6424332454 +855000 ekin = 0.268815174658127 | erot = 0.36681300443161 | epot = -15.2780614245547 | etot = -14.642433245465 +856000 ekin = 0.271435486960143 | erot = 0.391492007902569 | epot = -15.3053607403836 | etot = -14.6424332455209 +857000 ekin = 0.272939108069131 | erot = 0.414849750475003 | epot = -15.3302221041064 | etot = -14.6424332455623 +858000 ekin = 0.272951155046072 | erot = 0.436539390690098 | epot = -15.3519237913214 | etot = -14.6424332455852 +859000 ekin = 0.271229880682515 | erot = 0.456362750061876 | epot = -15.3700258763321 | etot = -14.6424332455877 +860000 ekin = 0.267698633839345 | erot = 0.474269718463609 | epot = -15.3844015978732 | etot = -14.6424332455702 +861000 ekin = 0.262455001757423 | erot = 0.490347316011031 | epot = -15.3952355633033 | etot = -14.6424332455349 +862000 ekin = 0.255758797180063 | erot = 0.504799761302306 | epot = -15.4029918039677 | etot = -14.6424332454854 +863000 ekin = 0.248003564343451 | erot = 0.517921532815844 | epot = -15.4083583425857 | etot = -14.6424332454264 +864000 ekin = 0.239677655585439 | erot = 0.530065823506495 | epot = -15.412176724455 | etot = -14.642433245363 +865000 ekin = 0.23132088944446 | erot = 0.541610953536998 | epot = -15.4153650882816 | etot = -14.6424332453002 +866000 ekin = 0.223481813673878 | erot = 0.552927233334005 | epot = -15.41884229225 | etot = -14.6424332452421 +867000 ekin = 0.216679174488124 | erot = 0.564346499433549 | epot = -15.4234589191144 | etot = -14.6424332451927 +868000 ekin = 0.211369750013082 | erot = 0.576136138939065 | epot = -15.4299391341069 | etot = -14.6424332451547 +869000 ekin = 0.207923502302006 | erot = 0.588478941150607 | epot = -15.4388356885827 | etot = -14.64243324513 +870000 ekin = 0.206606152993159 | erot = 0.601459626888393 | epot = -15.4504990250012 | etot = -14.6424332451197 +871000 ekin = 0.207568796750574 | erot = 0.615058451102447 | epot = -15.4650604929769 | etot = -14.6424332451239 +872000 ekin = 0.210843969893514 | erot = 0.629151875755212 | epot = -15.4824290907906 | etot = -14.6424332451419 +873000 ekin = 0.216347593110671 | erot = 0.643519970828197 | epot = -15.5023008091114 | etot = -14.6424332451726 +874000 ekin = 0.223886305134761 | erot = 0.65785990972427 | epot = -15.5241794600729 | etot = -14.6424332452139 +875000 ekin = 0.233169807544781 | erot = 0.671804662203727 | epot = -15.5474077150118 | etot = -14.6424332452633 +876000 ekin = 0.243827877955837 | erot = 0.684945735792129 | epot = -15.5712068590658 | etot = -14.6424332453179 +877000 ekin = 0.255431632539029 | erot = 0.69685856734628 | epot = -15.5947234452596 | etot = -14.6424332453743 +878000 ekin = 0.267518408507424 | erot = 0.707128927380235 | epot = -15.6170805813169 | etot = -14.6424332454292 +879000 ekin = 0.279619300254511 | erot = 0.715378495712557 | epot = -15.6374310414462 | etot = -14.6424332454792 +880000 ekin = 0.291287955017456 | erot = 0.721287639190631 | epot = -15.6550088397293 | etot = -14.6424332455213 +881000 ekin = 0.302128778463176 | erot = 0.724613422802369 | epot = -15.6691754468184 | etot = -14.6424332455529 +882000 ekin = 0.311822304069024 | erot = 0.725201068168812 | epot = -15.6794566178103 | etot = -14.6424332455725 +883000 ekin = 0.320145243789556 | erot = 0.722987481096488 | epot = -15.6855659704653 | etot = -14.6424332455793 +884000 ekin = 0.326982762202337 | erot = 0.717996120151906 | epot = -15.6874121279283 | etot = -14.642433245574 +885000 ekin = 0.332330882217347 | erot = 0.710323349665211 | epot = -15.6850874774409 | etot = -14.6424332455584 +886000 ekin = 0.336287673337102 | erot = 0.700117442969765 | epot = -15.6788383618422 | etot = -14.6424332455353 +887000 ekin = 0.33903296415872 | erot = 0.687552454430858 | epot = -15.6690186640981 | etot = -14.6424332455086 +888000 ekin = 0.340797654552155 | erot = 0.67280010093964 | epot = -15.6560310009741 | etot = -14.6424332454823 +889000 ekin = 0.341825106167166 | erot = 0.656003407096678 | epot = -15.6402617587246 | etot = -14.6424332454608 +890000 ekin = 0.342328347583419 | erot = 0.637256013160556 | epot = -15.6220176061914 | etot = -14.6424332454474 +891000 ekin = 0.342447730500021 | erot = 0.616590618565289 | epot = -15.6014715945102 | etot = -14.6424332454449 +892000 ekin = 0.342214057419104 | erot = 0.593979026501831 | epot = -15.5786263293753 | etot = -14.6424332454543 +893000 ekin = 0.34152200491664 | erot = 0.569344767729407 | epot = -15.5533000181212 | etot = -14.6424332454752 +894000 ekin = 0.340117934122997 | erot = 0.542587519912816 | epot = -15.525138699541 | etot = -14.6424332455052 +895000 ekin = 0.337605044786637 | erot = 0.513616778977938 | epot = -15.4936550693051 | etot = -14.6424332455405 +896000 ekin = 0.333467462875054 | erot = 0.48239077517223 | epot = -15.4582914836235 | etot = -14.6424332455762 +897000 ekin = 0.327113397523327 | erot = 0.448955709001807 | epot = -15.4185023521314 | etot = -14.6424332456062 +898000 ekin = 0.317936017621265 | erot = 0.413480165458539 | epot = -15.3738494287041 | etot = -14.6424332456243 +899000 ekin = 0.305389123795979 | erot = 0.376280077469313 | epot = -15.3241024468894 | etot = -14.6424332456241 +900000 ekin = 0.289072881395148 | erot = 0.337830752319287 | epot = -15.2693368793143 | etot = -14.6424332455999 +901000 ekin = 0.268822686259622 | erot = 0.298764046957452 | epot = -15.2100199787646 | etot = -14.6424332455475 +902000 ekin = 0.244791653968919 | erot = 0.259850521118035 | epot = -15.1470754205513 | etot = -14.6424332454644 +903000 ekin = 0.217514571462472 | erot = 0.221968047210473 | epot = -15.0819158640236 | etot = -14.6424332453507 +904000 ekin = 0.187939204411346 | erot = 0.186059692012592 | epot = -15.0164321416341 | etot = -14.6424332452102 +905000 ekin = 0.157410847731204 | erot = 0.153084564883822 | epot = -14.9529286576653 | etot = -14.6424332450503 +906000 ekin = 0.127599356271268 | erot = 0.123965703545286 | epot = -14.8939983046991 | etot = -14.6424332448825 +907000 ekin = 0.100365589130667 | erot = 0.0995389863896931 | epot = -14.8423378202422 | etot = -14.6424332447218 +908000 ekin = 0.0775759855945855 | erot = 0.0805066337401435 | epot = -14.800515863919 | etot = -14.6424332445842 +909000 ekin = 0.0608876950034 | erot = 0.0673982354567511 | epot = -14.7707191749454 | etot = -14.6424332444853 +910000 ekin = 0.0515382922989042 | erot = 0.0605415547706379 | epot = -14.7545130915067 | etot = -14.6424332444371 +911000 ekin = 0.0501789452911252 | erot = 0.0600446989620123 | epot = -14.7526568886991 | etot = -14.642433244446 +912000 ekin = 0.0567846925755769 | erot = 0.0657906450221707 | epot = -14.7650085821085 | etot = -14.6424332445108 +913000 ekin = 0.0706603747975489 | erot = 0.0774445361855688 | epot = -14.790538155607 | etot = -14.6424332446239 +914000 ekin = 0.0905398584143666 | erot = 0.0944735694282315 | epot = -14.8274466726145 | etot = -14.6424332447719 +915000 ekin = 0.114756144633904 | erot = 0.116178630204502 | epot = -14.8733680197774 | etot = -14.642433244939 +916000 ekin = 0.141447043407684 | erot = 0.141736093135102 | epot = -14.9256163816514 | etot = -14.6424332451087 +917000 ekin = 0.168758535424836 | erot = 0.170247440483737 | epot = -14.9814392211754 | etot = -14.6424332452668 +918000 ekin = 0.195014913443954 | erot = 0.200793639362701 | epot = -15.0382417982093 | etot = -14.6424332454026 +919000 ekin = 0.218837422087121 | erot = 0.232490666329554 | epot = -15.0937613339258 | etot = -14.6424332455091 +920000 ekin = 0.239206641026195 | erot = 0.264542267085039 | epot = -15.1461821536945 | etot = -14.6424332455832 +921000 ekin = 0.25547457715008 | erot = 0.296286050795184 | epot = -15.1941938735701 | etot = -14.6424332456248 +922000 ekin = 0.267338631216139 | erot = 0.327229363198297 | epot = -15.2370012400506 | etot = -14.6424332456361 +923000 ekin = 0.274791412213564 | erot = 0.357072039930916 | epot = -15.2742966977653 | etot = -14.6424332456208 +924000 ekin = 0.278059017514789 | erot = 0.385714059426418 | epot = -15.306206322525 | etot = -14.6424332455838 +925000 ekin = 0.277537405165931 | erot = 0.413247220089643 | epot = -15.333217870786 | etot = -14.6424332455304 +926000 ekin = 0.273733135235124 | erot = 0.439931173656047 | epot = -15.3560975543575 | etot = -14.6424332454664 +927000 ekin = 0.267211859637652 | erot = 0.466155363877246 | epot = -15.3758004689123 | etot = -14.6424332453974 +928000 ekin = 0.258555847531632 | erot = 0.492389553497958 | epot = -15.3933786463587 | etot = -14.6424332453291 +929000 ekin = 0.248330567886967 | erot = 0.519126582977394 | epot = -15.4098903961312 | etot = -14.6424332452668 +930000 ekin = 0.23705974716086 | erot = 0.546821711627624 | epot = -15.4263147040038 | etot = -14.6424332452153 +931000 ekin = 0.225208144800234 | erot = 0.575833282919438 | epot = -15.4434746728981 | etot = -14.6424332451784 +932000 ekin = 0.213171319360063 | erot = 0.606369490847652 | epot = -15.4619740553666 | etot = -14.6424332451589 +933000 ekin = 0.201271722990057 | erot = 0.638445690374705 | epot = -15.4821506585231 | etot = -14.6424332451583 +934000 ekin = 0.189760460104366 | erot = 0.67185600669489 | epot = -15.5040497119762 | etot = -14.6424332451769 +935000 ekin = 0.178823941832753 | erot = 0.706161996583042 | epot = -15.5274191836291 | etot = -14.6424332452133 +936000 ekin = 0.168594479109611 | erot = 0.74069986583281 | epot = -15.5517275902074 | etot = -14.642433245265 +937000 ekin = 0.159163635629916 | erot = 0.774606336201627 | epot = -15.5762032171597 | etot = -14.6424332453281 +938000 ekin = 0.150596971910416 | erot = 0.806861786791798 | epot = -15.5998920041003 | etot = -14.6424332453981 +939000 ekin = 0.142948711628538 | erot = 0.83634788352242 | epot = -15.6217298406206 | etot = -14.6424332454696 +940000 ekin = 0.136274889167971 | erot = 0.861915676024924 | epot = -15.6406238107303 | etot = -14.6424332455374 +941000 ekin = 0.130643703196498 | erot = 0.882459199117052 | epot = -15.6555361479098 | etot = -14.6424332455962 +942000 ekin = 0.126142088159105 | erot = 0.896989065169274 | epot = -15.66556439897 | etot = -14.6424332456417 +943000 ekin = 0.122877886109369 | erot = 0.904700444356692 | epot = -15.6700115761362 | etot = -14.6424332456702 +944000 ekin = 0.120977407412015 | erot = 0.905030230235472 | epot = -15.6684408833271 | etot = -14.6424332456797 +945000 ekin = 0.120578563691314 | erot = 0.897699054744981 | epot = -15.6607108641056 | etot = -14.6424332456693 +946000 ekin = 0.121820103594724 | erot = 0.882735070928503 | epot = -15.646988420163 | etot = -14.6424332456398 +947000 ekin = 0.124827761130805 | erot = 0.860477935596992 | epot = -15.6277389423211 | etot = -14.6424332455933 +948000 ekin = 0.129698334170726 | erot = 0.831563037038998 | epot = -15.6036946167428 | etot = -14.642433245533 +949000 ekin = 0.136482857560392 | erot = 0.796887554723542 | epot = -15.5758036577472 | etot = -14.6424332454633 +950000 ekin = 0.145170138933426 | erot = 0.757561255989732 | epot = -15.5451646403121 | etot = -14.642433245389 +951000 ekin = 0.155672002997215 | erot = 0.714845916095059 | epot = -15.5129511644075 | etot = -14.6424332453152 +952000 ekin = 0.167811650837965 | erot = 0.67008783325118 | epot = -15.480332729336 | etot = -14.6424332452469 +953000 ekin = 0.181316579472455 | erot = 0.624648095212333 | epot = -15.4483979198734 | etot = -14.6424332451886 +954000 ekin = 0.195817500701693 | erot = 0.579835080695355 | epot = -15.4180858265408 | etot = -14.6424332451437 +955000 ekin = 0.210854606876419 | erot = 0.536843219767442 | epot = -15.3901310717585 | etot = -14.6424332451147 +956000 ekin = 0.22589229983617 | erot = 0.496701376789191 | epot = -15.3650269217278 | etot = -14.6424332451025 +957000 ekin = 0.240343066496498 | erot = 0.460233438090612 | epot = -15.3430097496938 | etot = -14.6424332451067 +958000 ekin = 0.253600493836355 | erot = 0.428032849889929 | epot = -15.3240665888515 | etot = -14.6424332451252 +959000 ekin = 0.265080433744447 | erot = 0.400452005453988 | epot = -15.3079656843532 | etot = -14.6424332451548 +960000 ekin = 0.274268068126047 | erot = 0.37760654944402 | epot = -15.294307862761 | etot = -14.6424332451909 +961000 ekin = 0.280767177998564 | erot = 0.359393861243516 | epot = -15.2825942844706 | etot = -14.6424332452285 +962000 ekin = 0.284346484058158 | erot = 0.34552419881024 | epot = -15.2723039281308 | etot = -14.6424332452624 +963000 ekin = 0.284976816084592 | erot = 0.335562232322765 | epot = -15.2629722936953 | etot = -14.6424332452879 +964000 ekin = 0.282852494243092 | erot = 0.328975986490651 | epot = -15.2542617260353 | etot = -14.6424332453015 +965000 ekin = 0.278391086611333 | erot = 0.325189577593016 | epot = -15.2460139095058 | etot = -14.6424332453015 +966000 ekin = 0.272207924676324 | erot = 0.323635640145639 | epot = -15.2382768101098 | etot = -14.6424332452879 +967000 ekin = 0.265065367868708 | erot = 0.323803079983033 | epot = -15.2313016931144 | etot = -14.6424332452627 +968000 ekin = 0.257801293713459 | erot = 0.325275872287221 | epot = -15.2255104112304 | etot = -14.6424332452297 +969000 ekin = 0.251245661475255 | erot = 0.327759142573571 | epot = -15.2214380492424 | etot = -14.6424332451936 +970000 ekin = 0.246137008995617 | erot = 0.331089781179348 | epot = -15.2196600353345 | etot = -14.6424332451595 +971000 ekin = 0.243051319619918 | erot = 0.335230325664218 | epot = -15.220714890416 | etot = -14.6424332451318 +972000 ekin = 0.242353409643632 | erot = 0.340246678804405 | epot = -15.2250333335622 | etot = -14.6424332451142 +973000 ekin = 0.2441763381681 | erot = 0.346272190710886 | epot = -15.2328817739879 | etot = -14.642433245109 +974000 ekin = 0.248428661663904 | erot = 0.353462430362299 | epot = -15.2443243371435 | etot = -14.6424332451173 +975000 ekin = 0.254824314808745 | erot = 0.361946299431111 | epot = -15.2592038593792 | etot = -14.6424332451394 +976000 ekin = 0.26292684882563 | erot = 0.371779749930331 | epot = -15.2771398439303 | etot = -14.6424332451743 +977000 ekin = 0.27219923533505 | erot = 0.382908123264369 | epot = -15.29754060382 | etot = -14.6424332452206 +978000 ekin = 0.282052066854694 | erot = 0.395142048097406 | epot = -15.3196273602282 | etot = -14.6424332452761 +979000 ekin = 0.291885751915604 | erot = 0.408150081470976 | epot = -15.3424690787245 | etot = -14.6424332453379 +980000 ekin = 0.301125083790157 | erot = 0.421469125221772 | epot = -15.3650274544147 | etot = -14.6424332454028 +981000 ekin = 0.309246535916217 | erot = 0.434531423655031 | epot = -15.3862112050381 | etot = -14.6424332454669 +982000 ekin = 0.315799497488439 | erot = 0.446704965614828 | epot = -15.4049377086292 | etot = -14.642433245526 +983000 ekin = 0.320422573217629 | erot = 0.457342632741568 | epot = -15.4201984515353 | etot = -14.6424332455761 +984000 ekin = 0.322855465254252 | erot = 0.465834622596749 | epot = -15.4311233334646 | etot = -14.6424332456136 +985000 ekin = 0.322946302470394 | erot = 0.47165859097122 | epot = -15.4370381390773 | etot = -14.6424332456357 +986000 ekin = 0.320653917800696 | erot = 0.474422556587648 | epot = -15.437509720029 | etot = -14.6424332456406 +987000 ekin = 0.31604462735714 | erot = 0.473896755512796 | epot = -15.4323746284979 | etot = -14.642433245628 +988000 ekin = 0.309283477263999 | erot = 0.470032116942454 | epot = -15.4217488398048 | etot = -14.6424332455984 +989000 ekin = 0.300620522164939 | erot = 0.462964620619315 | epot = -15.406018388338 | etot = -14.6424332455537 +990000 ekin = 0.290373280687637 | erot = 0.453006262992374 | epot = -15.3858127891766 | etot = -14.6424332454965 +991000 ekin = 0.278906915702925 | erot = 0.440624526216757 | epot = -15.3619646873499 | etot = -14.6424332454302 +992000 ekin = 0.266613826413316 | erot = 0.42641300688875 | epot = -15.3354600786602 | etot = -14.6424332453582 +993000 ekin = 0.253894212445666 | erot = 0.411056197521998 | epot = -15.3073836552517 | etot = -14.6424332452841 +994000 ekin = 0.241138837000196 | erot = 0.395291372385701 | epot = -15.2788634545969 | etot = -14.642433245211 +995000 ekin = 0.228714768908018 | erot = 0.379870207852185 | epot = -15.2510182219023 | etot = -14.6424332451421 +996000 ekin = 0.216954417472331 | erot = 0.365522282703969 | epot = -15.2249099452561 | etot = -14.6424332450798 +997000 ekin = 0.206147766458768 | erot = 0.352922066134627 | epot = -15.2015030776195 | etot = -14.6424332450261 +998000 ekin = 0.196537413161314 | erot = 0.34266049598664 | epot = -15.1816311541306 | etot = -14.6424332449827 +999000 ekin = 0.188315843917132 | erot = 0.335221830000276 | epot = -15.1659709188677 | etot = -14.6424332449503 +1000000 ekin = 0.181624323072266 | erot = 0.330966139643081 | epot = -15.1550237076453 | etot = -14.6424332449299 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 18.9591 on 1 procs for 1000000 steps with 10 atoms + +Performance: 45571.887 tau/day, 52745.239 timesteps/s +98.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.272 | 15.272 | 15.272 | 0.0 | 80.55 +Bond | 0.58511 | 0.58511 | 0.58511 | 0.0 | 3.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 1.00 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.6225 | 2.6225 | 2.6225 | 0.0 | 13.83 +Other | | 0.2893 | | | 1.53 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 43 ave 43 max 43 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 43 +Ave neighs/atom = 4.3 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000..59800043d3 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000462 secs + read_data CPU = 0.004857 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450840756 | erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.017388811129498 | erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136422 | erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948555727 | erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.0483950557190949 | erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336919856 | erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406439518 | erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563084574 | erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715044103 | erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.107221466282716 | erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598 +13000 ekin = 0.116672809719361 | erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627 +14000 ekin = 0.124654073730849 | erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151 +15000 ekin = 0.130983939684084 | erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544 +16000 ekin = 0.135553354544703 | erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804 +17000 ekin = 0.138326263958104 | erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936 +18000 ekin = 0.139336096663942 | erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954 +19000 ekin = 0.138678360045107 | erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878 +20000 ekin = 0.136500074655344 | erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773 +21000 ekin = 0.13298706528568 | erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533 +22000 ekin = 0.128350288213599 | erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311 +23000 ekin = 0.122812385135574 | erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083 +24000 ekin = 0.116595521408358 | erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863 +25000 ekin = 0.109911323474882 | erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662 +26000 ekin = 0.102953426207684 | erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746602 | erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326 +28000 ekin = 0.08887594109497 | erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186 +29000 ekin = 0.0820250748771992 | erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058 +30000 ekin = 0.0754407616837525 | erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933 +31000 ekin = 0.0692054432607511 | erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803 +32000 ekin = 0.0633878377974532 | erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661 +33000 ekin = 0.0580474070866977 | erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502 +34000 ekin = 0.0532383791882916 | erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322 +35000 ekin = 0.0490128758302373 | erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122 +36000 ekin = 0.0454228081405034 | erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908 +37000 ekin = 0.0425203357170931 | erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687 +38000 ekin = 0.0403568280944582 | erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467 +39000 ekin = 0.0389804214208553 | erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262 +40000 ekin = 0.0384324238853386 | erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083 +41000 ekin = 0.0387429860406854 | erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944 +42000 ekin = 0.0399266053637397 | erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857 +43000 ekin = 0.041978156101278 | erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831 +44000 ekin = 0.044870189409001 | erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868 +45000 ekin = 0.0485521857416513 | erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397 +46000 ekin = 0.0529522094038552 | erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127 +47000 ekin = 0.0579809824244721 | erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323 +48000 ekin = 0.0635377846502182 | erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539 +49000 ekin = 0.0695169124467202 | erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756 +50000 ekin = 0.0758129058465097 | erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953 +51000 ekin = 0.0823226638652294 | erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512 +52000 ekin = 0.0889431481344998 | erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525 +53000 ekin = 0.0955646689265025 | erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345 +54000 ekin = 0.10206147751016 | erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414 +55000 ekin = 0.108282960174665 | erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461 +56000 ekin = 0.114049426282277 | erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486 +57000 ekin = 0.119155806187163 | erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488 +58000 ekin = 0.123384552305545 | erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454 +59000 ekin = 0.126526300954853 | erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371 +60000 ekin = 0.128404399836229 | erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227 +61000 ekin = 0.128898142361897 | erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018 +62000 ekin = 0.127959880289726 | erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752 +63000 ekin = 0.125622870624277 | erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444 +64000 ekin = 0.121999044842466 | erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105 +65000 ekin = 0.117268056618551 | erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772 +66000 ekin = 0.11166038525652 | erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464 +67000 ekin = 0.105437746904482 | erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204 +68000 ekin = 0.0988737375602389 | erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005 +69000 ekin = 0.0922368286498126 | erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876 +70000 ekin = 0.0857769015271899 | erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819 +71000 ekin = 0.0797156921641249 | erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831 +72000 ekin = 0.0742409440407228 | erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906 +73000 ekin = 0.069503749870388 | erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033 +74000 ekin = 0.065618449742691 | erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199 +75000 ekin = 0.0626644690394284 | erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339 +76000 ekin = 0.0606895535091863 | erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594 +77000 ekin = 0.0597139401241188 | erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792 +78000 ekin = 0.0597350629875199 | erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975 +79000 ekin = 0.0607324264361021 | erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131 +80000 ekin = 0.0626722904954161 | erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251 +81000 ekin = 0.0655118235331528 | erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329 +82000 ekin = 0.0692024020836604 | erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366 +83000 ekin = 0.0736917936904884 | erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363 +84000 ekin = 0.0789250526542207 | erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329 +85000 ekin = 0.0848440878742484 | erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273 +86000 ekin = 0.0913860133243867 | erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207 +87000 ekin = 0.0984805441186007 | erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146 +88000 ekin = 0.106046830302566 | erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099 +89000 ekin = 0.113990204125935 | erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408 +90000 ekin = 0.122199339149549 | erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094 +91000 ekin = 0.130544275968789 | erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146 +92000 ekin = 0.138875666145969 | erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238 +93000 ekin = 0.14702544061161 | erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369 +94000 ekin = 0.154808946844654 | erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535 +95000 ekin = 0.162028449598908 | erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732 +96000 ekin = 0.168477779664562 | erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953 +97000 ekin = 0.173947863023519 | erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194 +98000 ekin = 0.178232875001165 | erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449 +99000 ekin = 0.181136831923469 | erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711 +100000 ekin = 0.182480533640974 | erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974 +101000 ekin = 0.182108871449632 | erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232 +102000 ekin = 0.179898581168339 | erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474 +103000 ekin = 0.17576651760657 | erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693 +104000 ekin = 0.169678431534372 | erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874 +105000 ekin = 0.161658036036246 | erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005 +106000 ekin = 0.151795867650305 | erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071 +107000 ekin = 0.140257112952978 | erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061 +108000 ekin = 0.127287240201874 | erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966 +109000 ekin = 0.113214025491877 | erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678 +110000 ekin = 0.0984444823817425 | erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505 +111000 ekin = 0.0834553769378644 | erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151 +112000 ekin = 0.0687764915886182 | erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734 +113000 ekin = 0.0549665904044371 | erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279 +114000 ekin = 0.04258305831357 | erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815 +115000 ekin = 0.0321472802146729 | erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374 +116000 ekin = 0.0241087780358441 | erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986 +117000 ekin = 0.0188117102739907 | erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678 +118000 ekin = 0.0164673894168237 | erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468 +119000 ekin = 0.0171359296540399 | erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364 +120000 ekin = 0.0207190822436548 | erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366 +121000 ekin = 0.0269649552324778 | erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462 +122000 ekin = 0.0354839220302051 | erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634 +123000 ekin = 0.0457738626455503 | erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859 +124000 ekin = 0.0572521324300892 | erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111 +125000 ekin = 0.0692913736007693 | erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362 +126000 ekin = 0.0812564128179015 | erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587 +127000 ekin = 0.0925398817831139 | erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766 +128000 ekin = 0.102594692019405 | erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881 +129000 ekin = 0.110961953874467 | erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919 +130000 ekin = 0.117293279473242 | erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874 +131000 ekin = 0.121366644775211 | erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746 +132000 ekin = 0.123095155540088 | erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539 +133000 ekin = 0.122528239671731 | erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262 +134000 ekin = 0.119845042601891 | erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933 +135000 ekin = 0.115340171967418 | erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357 +136000 ekin = 0.109402419285639 | erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199 +137000 ekin = 0.102487634022662 | erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843 +138000 ekin = 0.0950874634054098 | erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528 +139000 ekin = 0.0876961121518108 | erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281 +140000 ekin = 0.0807775418435451 | erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119 +141000 ekin = 0.0747355681580393 | erot = 0.506876770810791 | epot = -15.2240455841751 | etot = -14.6424332452063 +142000 ekin = 0.0698891098451726 | erot = 0.521800821241339 | epot = -15.2341231762987 | etot = -14.6424332452121 +143000 ekin = 0.0664544171867034 | erot = 0.538881922426252 | epot = -15.247769584843 | etot = -14.64243324523 +144000 ekin = 0.064535510469277 | erot = 0.557729316021967 | epot = -15.2646980717509 | etot = -14.6424332452596 +145000 ekin = 0.0641233595163659 | erot = 0.577881111413926 | epot = -15.2844377162305 | etot = -14.6424332453002 +146000 ekin = 0.065103607751629 | erot = 0.598810893852487 | epot = -15.3063477469542 | etot = -14.6424332453501 +147000 ekin = 0.0672719578975296 | erot = 0.619936843682188 | epot = -15.3296420469869 | etot = -14.6424332454072 +148000 ekin = 0.0703557492694474 | erot = 0.64063353819095 | epot = -15.3534225329292 | etot = -14.6424332454688 +149000 ekin = 0.0740398128645644 | erot = 0.660246523237392 | epot = -15.3767195816342 | etot = -14.6424332455323 +150000 ekin = 0.0779944201062649 | erot = 0.67810959037558 | epot = -15.3985372560763 | etot = -14.6424332455945 +151000 ekin = 0.0819030604176924 | erot = 0.693564488647308 | epot = -15.4179007947176 | etot = -14.6424332456526 +152000 ekin = 0.0854878938557652 | erot = 0.705982563002958 | epot = -15.4339037025624 | etot = -14.6424332457037 +153000 ekin = 0.0885310147333713 | erot = 0.714787575381071 | epot = -15.4457518358598 | etot = -14.6424332457454 +154000 ekin = 0.0908901012892559 | erot = 0.719478762726488 | epot = -15.4528021097913 | etot = -14.6424332457756 +155000 ekin = 0.0925075703719017 | erot = 0.719653046096719 | epot = -15.4545938622615 | etot = -14.6424332457929 +156000 ekin = 0.0934129479732407 | erot = 0.715025243753081 | epot = -15.4508714375228 | etot = -14.6424332457965 +157000 ekin = 0.0937187435781918 | erot = 0.70544516394557 | epot = -15.4415971533099 | etot = -14.6424332457861 +158000 ekin = 0.093610618539412 | erot = 0.690910554325135 | epot = -15.4269544186267 | etot = -14.6424332457622 +159000 ekin = 0.093333017400989 | erot = 0.671575051659432 | epot = -15.4073413147861 | etot = -14.6424332457257 +160000 ekin = 0.0931716565239226 | erot = 0.647750492120542 | epot = -15.3833553943224 | etot = -14.642433245678 +161000 ekin = 0.0934343296226242 | erot = 0.619903194016743 | epot = -15.3557707692603 | etot = -14.6424332456209 +162000 ekin = 0.0944314104796886 | erot = 0.588644098980031 | epot = -15.3255087550164 | etot = -14.6424332455567 +163000 ekin = 0.0964572425730171 | erot = 0.554712943454593 | epot = -15.2936034315153 | etot = -14.6424332454877 +164000 ekin = 0.0997733472794941 | erot = 0.518956918562839 | epot = -15.2611635112587 | etot = -14.6424332454164 +165000 ekin = 0.10459410201863 | erot = 0.482304549423526 | epot = -15.2293318967876 | etot = -14.6424332453454 +166000 ekin = 0.111075276514836 | erot = 0.445735768513645 | epot = -15.1992442903058 | etot = -14.6424332452774 +167000 ekin = 0.119305597512064 | erot = 0.410249354729672 | epot = -15.1719881974565 | etot = -14.6424332452148 +168000 ekin = 0.129301354723501 | erot = 0.376829046180125 | epot = -15.1485636460635 | etot = -14.6424332451599 +169000 ekin = 0.141003965788129 | erot = 0.346409702528434 | epot = -15.1298469134313 | etot = -14.6424332451147 +170000 ekin = 0.154280377438315 | erot = 0.319844892419163 | epot = -15.1165585149384 | etot = -14.642433245081 +171000 ekin = 0.168926178619937 | erot = 0.297877221607912 | epot = -15.1092366452878 | etot = -14.64243324506 +172000 ekin = 0.184671319362945 | erot = 0.281112611137957 | epot = -15.1082171755535 | etot = -14.6424332450526 +173000 ekin = 0.201188345435608 | erot = 0.269999595570643 | epot = -15.1136211860654 | etot = -14.6424332450591 +174000 ekin = 0.218103052205593 | erot = 0.264814547402958 | epot = -15.1253508446879 | etot = -14.6424332450793 +175000 ekin = 0.235007413034248 | erot = 0.26565354594967 | epot = -15.1430942040961 | etot = -14.6424332451122 +176000 ekin = 0.251474534266605 | erot = 0.272431389431399 | epot = -15.1663391688545 | etot = -14.6424332451565 +177000 ekin = 0.267075225142185 | erot = 0.284887984977542 | epot = -15.1943964553297 | etot = -14.64243324521 +178000 ekin = 0.281395553894086 | erot = 0.302602030913814 | epot = -15.2264308300784 | etot = -14.6424332452705 +179000 ekin = 0.294054514410706 | erot = 0.325011526056047 | epot = -15.2614992858018 | etot = -14.642433245335 +180000 ekin = 0.304720692895809 | erot = 0.351440214933843 | epot = -15.2985941532305 | etot = -14.6424332454008 +181000 ekin = 0.31312665891731 | erot = 0.381128639600658 | epot = -15.3366885439828 | etot = -14.6424332454648 +182000 ekin = 0.319079775822511 | erot = 0.413268071112237 | epot = -15.3747810924591 | etot = -14.6424332455244 +183000 ekin = 0.322468290004652 | erot = 0.447035301735071 | epot = -15.4119368373172 | etot = -14.6424332455774 +184000 ekin = 0.323261947553553 | erot = 0.481626155079182 | epot = -15.447321348255 | etot = -14.6424332456223 +185000 ekin = 0.321506983529694 | erot = 0.516285658867092 | epot = -15.4802258880547 | etot = -14.6424332456579 +186000 ekin = 0.317316057632528 | erot = 0.55033313262905 | epot = -15.5100824359457 | etot = -14.6424332456841 +187000 ekin = 0.310854440588901 | erot = 0.583180936762646 | epot = -15.5364686230527 | etot = -14.6424332457011 +188000 ekin = 0.302324329762727 | erot = 0.614346238386904 | epot = -15.5591038138593 | etot = -14.6424332457097 +189000 ekin = 0.291949445195851 | erot = 0.643455779015123 | epot = -15.5778384699218 | etot = -14.6424332457108 +190000 ekin = 0.279961942766932 | erot = 0.670244185707557 | epot = -15.5926393741802 | etot = -14.6424332457057 +191000 ekin = 0.266593185652274 | erot = 0.694546781237238 | epot = -15.6035732125847 | etot = -14.6424332456952 +192000 ekin = 0.252069141621898 | erot = 0.716288088791539 | epot = -15.6107904760939 | etot = -14.6424332456804 +193000 ekin = 0.236610293252604 | erot = 0.735467302247627 | epot = -15.6145108411624 | etot = -14.6424332456621 +194000 ekin = 0.220435149403497 | erot = 0.752141943032621 | epot = -15.615010338077 | etot = -14.6424332456409 +195000 ekin = 0.203765880091669 | erot = 0.766410799035668 | epot = -15.6126099247448 | etot = -14.6424332456175 +196000 ekin = 0.18683433903566 | erot = 0.778397083256566 | epot = -15.6076646678848 | etot = -14.6424332455926 +197000 ekin = 0.169886782292475 | erot = 0.788232586076231 | epot = -15.6005526139356 | etot = -14.6424332455669 +198000 ekin = 0.153185871076313 | erot = 0.796043434544288 | epot = -15.5916625511618 | etot = -14.6424332455412 +199000 ekin = 0.137008972985806 | erot = 0.801937915803797 | epot = -15.5813801343063 | etot = -14.6424332455167 +200000 ekin = 0.121642272363325 | erot = 0.805996673265862 | epot = -15.5700721911235 | etot = -14.6424332454943 +201000 ekin = 0.107370722655158 | erot = 0.80826545681021 | epot = -15.5580694249408 | etot = -14.6424332454755 +202000 ekin = 0.0944644042380686 | erot = 0.808750524312687 | epot = -15.5456481740119 | etot = -14.6424332454612 +203000 ekin = 0.0831623790884404 | erot = 0.807416772445398 | epot = -15.5330123969864 | etot = -14.6424332454526 +204000 ekin = 0.0736556272327849 | erot = 0.80418872542083 | epot = -15.5202775981042 | etot = -14.6424332454506 +205000 ekin = 0.066071040166992 | erot = 0.798954607356127 | epot = -15.5074588929787 | etot = -14.6424332454556 +206000 ekin = 0.0604586317676969 | erot = 0.791573809423779 | epot = -15.4944656866589 | etot = -14.6424332454674 +207000 ekin = 0.0567840026879154 | erot = 0.781888054797448 | epot = -15.4811053029705 | etot = -14.6424332454851 +208000 ekin = 0.0549275971597956 | erot = 0.769736381378278 | epot = -15.4670972240452 | etot = -14.6424332455071 +209000 ekin = 0.0546914447534107 | erot = 0.754973659532307 | epot = -15.4520983498168 | etot = -14.642433245531 +210000 ekin = 0.0558130126770382 | erot = 0.737491764373139 | epot = -15.4357380226042 | etot = -14.642433245554 +211000 ekin = 0.0579847210232175 | erot = 0.717241838878594 | epot = -15.4176598054751 | etot = -14.6424332455733 +212000 ekin = 0.0608768356197291 | erot = 0.694255492638144 | epot = -15.3975655738438 | etot = -14.642433245586 +213000 ekin = 0.0641610427072956 | erot = 0.668662476162839 | epot = -15.37525676446 | etot = -14.6424332455898 +214000 ekin = 0.06753210435751 | erot = 0.640702495518234 | epot = -15.3506678454592 | etot = -14.6424332455835 +215000 ekin = 0.0707255336353407 | erot = 0.610729417269012 | epot = -15.3238881964708 | etot = -14.6424332455665 +216000 ekin = 0.0735300437817614 | erot = 0.579207054839078 | epot = -15.2951703441601 | etot = -14.6424332455392 +217000 ekin = 0.0757943994877656 | erot = 0.546696813211925 | epot = -15.2649244582025 | etot = -14.6424332455028 +218000 ekin = 0.0774290394165114 | erot = 0.51383845121948 | epot = -15.2337007360952 | etot = -14.6424332454592 +219000 ekin = 0.0784033323141814 | erot = 0.481325894964792 | epot = -15.2021624726897 | etot = -14.6424332454107 +220000 ekin = 0.0787395495608023 | erot = 0.449880299622429 | epot = -15.1710530945426 | etot = -14.6424332453594 +221000 ekin = 0.0785046319672615 | erot = 0.420222425160601 | epot = -15.1411603024356 | etot = -14.6424332453078 +222000 ekin = 0.0778006814269721 | erot = 0.39304597217159 | epot = -15.1132798988567 | etot = -14.6424332452581 +223000 ekin = 0.0767549035385447 | erot = 0.368992968911897 | epot = -15.0881811176628 | etot = -14.6424332452123 +224000 ekin = 0.0755095293703893 | erot = 0.348631757033145 | epot = -15.0665745315757 | etot = -14.6424332451722 +225000 ekin = 0.0742120885667742 | erot = 0.332437700429458 | epot = -15.0490830341357 | etot = -14.6424332451395 +226000 ekin = 0.073006302869323 | erot = 0.320776497502283 | epot = -15.0362160454868 | etot = -14.6424332451152 +227000 ekin = 0.0720238140882433 | erot = 0.313889923629061 | epot = -15.0283469828184 | etot = -14.6424332451011 +228000 ekin = 0.0713769419939847 | erot = 0.311883945247506 | epot = -15.0256941323392 | etot = -14.6424332450977 +229000 ekin = 0.0711526728858743 | erot = 0.314719386439641 | epot = -15.0283053044313 | etot = -14.6424332451058 +230000 ekin = 0.0714080974066408 | erot = 0.322205638589943 | epot = -15.0360469811226 | etot = -14.642433245126 +231000 ekin = 0.0721675361190023 | erot = 0.333998222201819 | epot = -15.0485990034788 | etot = -14.642433245158 +232000 ekin = 0.0734216022905603 | erot = 0.349601270465958 | epot = -15.0654561179576 | etot = -14.6424332452011 +233000 ekin = 0.0751284397505271 | erot = 0.368376135875951 | epot = -15.085937820881 | etot = -14.6424332452545 +234000 ekin = 0.0772173235442621 | erot = 0.389557254433776 | epot = -15.1092078232944 | etot = -14.6424332453164 +235000 ekin = 0.0795947059802265 | erot = 0.412276079790441 | epot = -15.1343040311543 | etot = -14.6424332453836 +236000 ekin = 0.0821526186146775 | erot = 0.43559329564772 | epot = -15.160179159716 | etot = -14.6424332454536 +237000 ekin = 0.0847791014240061 | erot = 0.458538653864716 | epot = -15.1857510008108 | etot = -14.6424332455221 +238000 ekin = 0.0873700423858637 | erot = 0.480156759886701 | epot = -15.2099600478579 | etot = -14.6424332455853 +239000 ekin = 0.0898415153137649 | erot = 0.499556095552604 | epot = -15.2318308565057 | etot = -14.6424332456393 +240000 ekin = 0.0921414623535621 | erot = 0.515957735401017 | epot = -15.2505324434351 | etot = -14.6424332456806 +241000 ekin = 0.0942594490144011 | erot = 0.528739776886579 | epot = -15.2654324716071 | etot = -14.6424332457061 +242000 ekin = 0.0962332805881029 | erot = 0.537473606136305 | epot = -15.2761401324386 | etot = -14.6424332457142 +243000 ekin = 0.0981515319338902 | erot = 0.541948785980292 | epot = -15.2825335636184 | etot = -14.6424332457042 +244000 ekin = 0.100151482351193 | erot = 0.542184479374338 | epot = -15.2847692074024 | etot = -14.6424332456769 +245000 ekin = 0.102412491095761 | erot = 0.538426702317763 | epot = -15.2832724390477 | etot = -14.6424332456342 +246000 ekin = 0.105145395544795 | erot = 0.531132085866374 | epot = -15.2787107269897 | etot = -14.6424332455785 +247000 ekin = 0.108578961411983 | erot = 0.520939994206881 | epot = -15.2719522011324 | etot = -14.6424332455135 +248000 ekin = 0.112944688754523 | erot = 0.508635652295277 | epot = -15.2640135864926 | etot = -14.6424332454428 +249000 ekin = 0.11846134890514 | erot = 0.495107336753422 | epot = -15.2560019310289 | etot = -14.6424332453704 +250000 ekin = 0.125320510713214 | erot = 0.48130071319683 | epot = -15.2490544692099 | etot = -14.6424332452999 +251000 ekin = 0.133674056955099 | erot = 0.468173145423569 | epot = -15.2442804476134 | etot = -14.6424332452347 +252000 ekin = 0.143624355872782 | erot = 0.456650355973676 | epot = -15.2427079570244 | etot = -14.6424332451779 +253000 ekin = 0.155217400154351 | erot = 0.447587277165331 | epot = -15.2452379224514 | etot = -14.6424332451318 +254000 ekin = 0.168438906844348 | erot = 0.441734376017242 | epot = -15.2526065279594 | etot = -14.6424332450978 +255000 ekin = 0.183213121644194 | erot = 0.43971022735347 | epot = -15.2653565940749 | etot = -14.6424332450772 +256000 ekin = 0.199403908832166 | erot = 0.441980689733479 | epot = -15.2838178436365 | etot = -14.6424332450708 +257000 ekin = 0.216817638461889 | erot = 0.448844730305189 | epot = -15.3080956138459 | etot = -14.6424332450788 +258000 ekin = 0.235207399035754 | erot = 0.460426746275392 | epot = -15.338067390412 | etot = -14.6424332451008 +259000 ekin = 0.254278151366129 | erot = 0.476675120648644 | epot = -15.373386517151 | etot = -14.6424332451362 +260000 ekin = 0.273692576676924 | erot = 0.49736669170667 | epot = -15.4134925135676 | etot = -14.642433245184 +261000 ekin = 0.293077534073102 | erot = 0.522116767905281 | epot = -15.4576275472213 | etot = -14.6424332452429 +262000 ekin = 0.312031202020399 | erot = 0.550394247121215 | epot = -15.5048586944527 | etot = -14.642433245311 +263000 ekin = 0.330131107615849 | erot = 0.581541281999657 | epot = -15.554105635002 | etot = -14.6424332453865 +264000 ekin = 0.346943319969814 | erot = 0.614796773447099 | epot = -15.6041733388837 | etot = -14.6424332454667 +265000 ekin = 0.362033078254078 | erot = 0.64932279499714 | epot = -15.6537891188008 | etot = -14.6424332455496 +266000 ekin = 0.374977027495969 | erot = 0.684232889060528 | epot = -15.7016431621888 | etot = -14.6424332456323 +267000 ekin = 0.385377045180505 | erot = 0.718621072064159 | epot = -15.7464313629565 | etot = -14.6424332457118 +268000 ekin = 0.392875374675151 | erot = 0.75159036946739 | epot = -15.7868989899282 | etot = -14.6424332457857 +269000 ekin = 0.397170471133891 | erot = 0.782279784278107 | epot = -15.8218835012631 | etot = -14.6424332458511 +270000 ekin = 0.398032662022584 | erot = 0.809888771679725 | epot = -15.8503546796085 | etot = -14.6424332459062 +271000 ekin = 0.395318487593106 | erot = 0.833698516715849 | epot = -15.8714502502576 | etot = -14.6424332459487 +272000 ekin = 0.3889824743465 | erot = 0.853089551914417 | epot = -15.8845052722381 | etot = -14.6424332459772 +273000 ekin = 0.379085147925856 | erot = 0.867555470410714 | epot = -15.8890738643275 | etot = -14.6424332459909 +274000 ekin = 0.365796322187845 | erot = 0.876712662634537 | epot = -15.8849422308118 | etot = -14.6424332459894 +275000 ekin = 0.349393082916426 | erot = 0.880306121918472 | epot = -15.872132450808 | etot = -14.6424332459731 +276000 ekin = 0.330252358900968 | erot = 0.878211432153003 | epot = -15.8508970369967 | etot = -14.6424332459427 +277000 ekin = 0.308838461216024 | erot = 0.870433084880285 | epot = -15.821704791996 | etot = -14.6424332458996 +278000 ekin = 0.285686394600537 | erot = 0.857099294887754 | epot = -15.785218935334 | etot = -14.6424332458457 +279000 ekin = 0.261382042763559 | erot = 0.838453513182875 | epot = -15.7422688017293 | etot = -14.6424332457829 +280000 ekin = 0.236540473323853 | erot = 0.814842890589049 | epot = -15.6938166096265 | etot = -14.6424332457136 +281000 ekin = 0.211783602606715 | erot = 0.786704032858738 | epot = -15.6409208811057 | etot = -14.6424332456403 +282000 ekin = 0.187718337271409 | erot = 0.754546508157302 | epot = -15.5846980909941 | etot = -14.6424332455654 +283000 ekin = 0.16491611509112 | erot = 0.718934708844168 | epot = -15.5262840694266 | etot = -14.6424332454913 +284000 ekin = 0.143894549222822 | erot = 0.680468811937736 | epot = -15.466796606581 | etot = -14.6424332454204 +285000 ekin = 0.125101678374138 | erot = 0.639765701845489 | epot = -15.4073006255745 | etot = -14.6424332453549 +286000 ekin = 0.108903164109909 | erot = 0.597440790007828 | epot = -15.3487771994138 | etot = -14.6424332452961 +287000 ekin = 0.0955726645582895 | erot = 0.554091668601936 | epot = -15.2920975784057 | etot = -14.6424332452455 +288000 ekin = 0.0852855448043095 | erot = 0.510284456818714 | epot = -15.2380032468271 | etot = -14.6424332452041 +289000 ekin = 0.0781160413143099 | erot = 0.466543535619487 | epot = -15.187092822106 | etot = -14.6424332451722 +290000 ekin = 0.0740379578661698 | erot = 0.423345127585219 | epot = -15.1398163306013 | etot = -14.6424332451499 +291000 ekin = 0.0729289100679055 | erot = 0.38111487943343 | epot = -15.0964770346381 | etot = -14.6424332451368 +292000 ekin = 0.07457803579739 | erot = 0.340229271733799 | epot = -15.0572405526628 | etot = -14.6424332451316 +293000 ekin = 0.0786969407585632 | erot = 0.301020346544403 | epot = -15.0221505324361 | etot = -14.6424332451332 +294000 ekin = 0.0849334564747931 | erot = 0.263782947584683 | epot = -14.9911496491992 | etot = -14.6424332451397 +295000 ekin = 0.0928875723651433 | erot = 0.228783448803118 | epot = -14.964104266318 | etot = -14.6424332451498 +296000 ekin = 0.102128697511344 | erot = 0.196268840383812 | epot = -14.9408307830567 | etot = -14.6424332451616 +297000 ekin = 0.112213252500573 | erot = 0.166475068215632 | epot = -14.9211215658898 | etot = -14.6424332451736 +298000 ekin = 0.122701527070322 | erot = 0.139633685444096 | epot = -14.9047684576989 | etot = -14.6424332451845 +299000 ekin = 0.133172792913731 | erot = 0.115976150687847 | epot = -14.891582188795 | etot = -14.6424332451934 +300000 ekin = 0.143237839709879 | erot = 0.0957354521197614 | epot = -14.8814065370294 | etot = -14.6424332451998 +301000 ekin = 0.152548387990868 | erot = 0.079145090872109 | epot = -14.8741267240665 | etot = -14.6424332452036 +302000 ekin = 0.160803184301541 | erot = 0.0664357608556664 | epot = -14.869672190362 | etot = -14.6424332452048 +303000 ekin = 0.167750948488392 | erot = 0.0578302677258683 | epot = -14.8680144614181 | etot = -14.6424332452038 +304000 ekin = 0.173190665588574 | erot = 0.053537313638039 | epot = -14.869161224428 | etot = -14.6424332452014 +305000 ekin = 0.17696995295018 | erot = 0.0537447402922378 | epot = -14.8731479384404 | etot = -14.642433245198 +306000 ekin = 0.178982363291699 | erot = 0.0586126977894969 | epot = -14.8800283062755 | etot = -14.6424332451943 +307000 ekin = 0.179164502945091 | erot = 0.0682670321079287 | epot = -14.8898647802439 | etot = -14.6424332451908 +308000 ekin = 0.177493763289092 | erot = 0.0827930029211812 | epot = -14.9027200113984 | etot = -14.6424332451881 +309000 ekin = 0.173987301152073 | erot = 0.102229291873313 | epot = -14.9186498382119 | etot = -14.6424332451865 +310000 ekin = 0.168702678648375 | erot = 0.126562162218708 | epot = -14.9376980860533 | etot = -14.6424332451862 +311000 ekin = 0.161740297010248 | erot = 0.155719593409014 | epot = -14.9598931356065 | etot = -14.6424332451872 +312000 ekin = 0.153247440126422 | erot = 0.189565237979898 | epot = -14.985245923296 | etot = -14.6424332451897 +313000 ekin = 0.143423389998644 | erot = 0.227892126762103 | epot = -15.0137487619544 | etot = -14.6424332451937 +314000 ekin = 0.132524706020331 | erot = 0.270416174781571 | epot = -15.0453741260009 | etot = -14.642433245199 +315000 ekin = 0.120869409554577 | erot = 0.316769708289568 | epot = -15.0800723630506 | etot = -14.6424332452064 +316000 ekin = 0.1088385461069 | erot = 0.366495437994219 | epot = -15.1177672293174 | etot = -14.6424332452162 +317000 ekin = 0.0968734934299854 | erot = 0.419041536808397 | epot = -15.1583482754675 | etot = -14.6424332452291 +318000 ekin = 0.0854675378572642 | erot = 0.473758725762781 | epot = -15.2016595088659 | etot = -14.6424332452459 +319000 ekin = 0.0751507271474209 | erot = 0.529900497446471 | epot = -15.2474844698617 | etot = -14.6424332452678 +320000 ekin = 0.0664678443385232 | erot = 0.586627760737817 | epot = -15.2955288503722 | etot = -14.6424332452959 +321000 ekin = 0.0599504590581789 | erot = 0.643019202689382 | epot = -15.3454029070786 | etot = -14.6424332453311 +322000 ekin = 0.0560852142815269 | erot = 0.698088453264983 | epot = -15.3966069129204 | etot = -14.6424332453739 +323000 ekin = 0.0552815181260071 | erot = 0.750808639914411 | epot = -15.4485234034645 | etot = -14.6424332454241 +324000 ekin = 0.057842325521187 | erot = 0.800144112656294 | epot = -15.5004196836582 | etot = -14.6424332454807 +325000 ekin = 0.063941486463515 | erot = 0.845088070114582 | epot = -15.5514628021197 | etot = -14.6424332455416 +326000 ekin = 0.0736101694204757 | erot = 0.8847036899678 | epot = -15.6007471049927 | etot = -14.6424332456044 +327000 ekin = 0.0867333560885493 | erot = 0.918165419814647 | epot = -15.6473320215694 | etot = -14.6424332456662 +328000 ekin = 0.103055779602218 | erot = 0.944796600226722 | epot = -15.690285625553 | etot = -14.642433245724 +329000 ekin = 0.122195446168401 | erot = 0.964099781598492 | epot = -15.7287284735425 | etot = -14.6424332457756 +330000 ekin = 0.143662406707274 | erot = 0.97577699624252 | epot = -15.7618726487685 | etot = -14.6424332458188 +331000 ekin = 0.166880785130066 | erot = 0.979738667524184 | epot = -15.7890526985066 | etot = -14.6424332458523 +332000 ekin = 0.191212923965916 | erot = 0.976101405909932 | epot = -15.8097475757513 | etot = -14.6424332458755 +333000 ekin = 0.215985355315126 | erot = 0.96517623354676 | epot = -15.8235948347498 | etot = -14.6424332458879 +334000 ekin = 0.240516656826312 | erot = 0.947449485120633 | epot = -15.8303993878361 | etot = -14.6424332458891 +335000 ekin = 0.264146896081082 | erot = 0.923558676876312 | epot = -15.8301388188364 | etot = -14.642433245879 +336000 ekin = 0.286267467748831 | erot = 0.894265184768772 | epot = -15.8229658983753 | etot = -14.6424332458577 +337000 ekin = 0.306349134744516 | erot = 0.86042493934443 | epot = -15.8092073199143 | etot = -14.6424332458253 +338000 ekin = 0.323965497669028 | erot = 0.822957838329898 | epot = -15.7893565817819 | etot = -14.642433245783 +339000 ekin = 0.338809250783309 | erot = 0.782816380156821 | epot = -15.7640588766722 | etot = -14.6424332457321 +340000 ekin = 0.350699444228147 | erot = 0.740954141308479 | epot = -15.7340868312114 | etot = -14.6424332456748 +341000 ekin = 0.359579293531077 | erot = 0.698295027836124 | epot = -15.700307566981 | etot = -14.6424332456138 +342000 ekin = 0.365505462149771 | erot = 0.65570454203815 | epot = -15.6636432497397 | etot = -14.6424332455518 +343000 ekin = 0.368630832656574 | erot = 0.613964463467596 | epot = -15.6250285416159 | etot = -14.6424332454917 +344000 ekin = 0.369183369584824 | erot = 0.573752273081762 | epot = -15.5853688881025 | etot = -14.6424332454359 +345000 ekin = 0.367443732820381 | erot = 0.535626361233121 | epot = -15.5455033394399 | etot = -14.6424332453864 +346000 ekin = 0.363723933128391 | erot = 0.500017626275295 | epot = -15.5061748047483 | etot = -14.6424332453446 +347000 ekin = 0.358348705274855 | erot = 0.467227585425635 | epot = -15.4680095360116 | etot = -14.6424332453111 +348000 ekin = 0.351640582952574 | erot = 0.437432666905905 | epot = -15.4315064951445 | etot = -14.642433245286 +349000 ekin = 0.343909024693095 | erot = 0.41069398616735 | epot = -15.3970362561291 | etot = -14.6424332452687 +350000 ekin = 0.335443435967589 | erot = 0.386971649877954 | epot = -15.3648483311043 | etot = -14.6424332452587 +351000 ekin = 0.326509584093047 | erot = 0.366142474248719 | epot = -15.335085303596 | etot = -14.6424332452542 +352000 ekin = 0.31734869902189 | erot = 0.348019930398469 | epot = -15.3078018746744 | etot = -14.642433245254 +353000 ekin = 0.308178466648795 | erot = 0.332375117499601 | epot = -15.2829868294052 | etot = -14.6424332452568 +354000 ekin = 0.299195119854714 | erot = 0.318957598137068 | epot = -15.2605859632527 | etot = -14.6424332452609 +355000 ekin = 0.290575888249386 | erot = 0.307515001368932 | epot = -15.2405241348834 | etot = -14.6424332452651 +356000 ekin = 0.282481160313163 | erot = 0.297810406216367 | epot = -15.222724811798 | etot = -14.6424332452684 +357000 ekin = 0.275055828994536 | erot = 0.289636664277623 | epot = -15.2071257385424 | etot = -14.6424332452702 +358000 ekin = 0.268429427255716 | erot = 0.2828270069126 | epot = -15.1936896794383 | etot = -14.64243324527 +359000 ekin = 0.262714810202527 | erot = 0.277261507858961 | epot = -15.1824095633294 | etot = -14.6424332452679 +360000 ekin = 0.258005302570158 | erot = 0.272869227750137 | epot = -15.1733077755847 | etot = -14.6424332452644 +361000 ekin = 0.254370400622446 | erot = 0.269626137803926 | epot = -15.1664297836866 | etot = -14.6424332452602 +362000 ekin = 0.251850290179257 | erot = 0.267549186090192 | epot = -15.1618327215256 | etot = -14.6424332452562 +363000 ekin = 0.250449609863309 | erot = 0.266687109599918 | epot = -15.1595699647169 | etot = -14.6424332452537 +364000 ekin = 0.250131041863869 | erot = 0.267108788860229 | epot = -15.1596730759781 | etot = -14.642433245254 +365000 ekin = 0.250809442162608 | erot = 0.268890073930453 | epot = -15.1621327613513 | etot = -14.6424332452583 +366000 ekin = 0.252347318763942 | erot = 0.272100073008303 | epot = -15.1668806370396 | etot = -14.6424332452674 +367000 ekin = 0.254552520179202 | erot = 0.276787886821285 | epot = -15.1737736522826 | etot = -14.6424332452822 +368000 ekin = 0.257178996154138 | erot = 0.282970699525187 | epot = -15.1825829409824 | etot = -14.6424332453031 +369000 ekin = 0.259931424909754 | erot = 0.290624011144305 | epot = -15.192988681384 | etot = -14.64243324533 +370000 ekin = 0.262474349327938 | erot = 0.299674631815232 | epot = -15.2045822265054 | etot = -14.6424332453622 +371000 ekin = 0.264446209429919 | erot = 0.30999686929688 | epot = -15.2168763241253 | etot = -14.6424332453985 +372000 ekin = 0.265478281863403 | erot = 0.321412142685467 | epot = -15.2293236699861 | etot = -14.6424332454372 +373000 ekin = 0.265218028292392 | erot = 0.333692059446794 | epot = -15.2413433332155 | etot = -14.6424332454763 +374000 ekin = 0.263355721250465 | erot = 0.346564809668633 | epot = -15.2523537764321 | etot = -14.642433245513 +375000 ekin = 0.259652497503914 | erot = 0.35972456799486 | epot = -15.2618103110439 | etot = -14.6424332455451 +376000 ekin = 0.253967268937827 | erot = 0.372843454380799 | epot = -15.2692439688887 | etot = -14.6424332455701 +377000 ekin = 0.246279333501497 | erot = 0.385585491294786 | epot = -15.274298070382 | etot = -14.6424332455857 +378000 ekin = 0.236703249878266 | erot = 0.397621906698155 | epot = -15.2767584021673 | etot = -14.6424332455909 +379000 ekin = 0.225492756944983 | erot = 0.408647066931749 | epot = -15.2765730694618 | etot = -14.6424332455851 +380000 ekin = 0.213031377539262 | erot = 0.418394278996725 | epot = -15.2738589021049 | etot = -14.6424332455689 +381000 ekin = 0.199808877315933 | erot = 0.42665067621188 | epot = -15.2688927990715 | etot = -14.6424332455437 +382000 ekin = 0.186384809019062 | erot = 0.433270396055884 | epot = -15.2620884505868 | etot = -14.6424332455119 +383000 ekin = 0.173342616144133 | erot = 0.438185279050674 | epot = -15.2539611406711 | etot = -14.6424332454762 +384000 ekin = 0.161239700831467 | erot = 0.441412371402834 | epot = -15.2450853176736 | etot = -14.6424332454393 +385000 ekin = 0.15055995464762 | erot = 0.44305761255288 | epot = -15.2360508126044 | etot = -14.6424332454039 +386000 ekin = 0.1416751296992 | erot = 0.443315241523152 | epot = -15.2274236165942 | etot = -14.6424332453718 +387000 ekin = 0.134820015698004 | erot = 0.442462667348858 | epot = -15.2197159283911 | etot = -14.6424332453442 +388000 ekin = 0.130083976413563 | erot = 0.440850813513923 | epot = -15.2133680352489 | etot = -14.6424332453214 +389000 ekin = 0.127418570237896 | erot = 0.438890246279034 | epot = -15.20874206182 | etot = -14.6424332453031 +390000 ekin = 0.126658423093211 | erot = 0.437033702086108 | epot = -15.2061253704679 | etot = -14.6424332452886 +391000 ekin = 0.127550804261002 | erot = 0.435755902066214 | epot = -15.2057399516043 | etot = -14.6424332452771 +392000 ekin = 0.129788752935804 | erot = 0.435531744058807 | epot = -15.2077537422628 | etot = -14.6424332452682 +393000 ekin = 0.13304305531626 | erot = 0.436814065078312 | epot = -15.2122903656558 | etot = -14.6424332452612 +394000 ekin = 0.136989561466103 | erot = 0.440012156511487 | epot = -15.2194349632339 | etot = -14.6424332452563 +395000 ekin = 0.14132983304257 | erot = 0.44547209688668 | epot = -15.2292351751828 | etot = -14.6424332452536 +396000 ekin = 0.145804542777681 | erot = 0.453459767650225 | epot = -15.2416975556816 | etot = -14.6424332452537 +397000 ekin = 0.150200153189366 | erot = 0.464147173463303 | epot = -15.25678057191 | etot = -14.6424332452573 +398000 ekin = 0.154350089767278 | erot = 0.477602441560288 | epot = -15.2743857765924 | etot = -14.6424332452648 +399000 ekin = 0.158131920623957 | erot = 0.49378366115725 | epot = -15.2943488270583 | etot = -14.6424332452771 +400000 ekin = 0.161462056175852 | erot = 0.512536568007638 | epot = -15.3164318694777 | etot = -14.6424332452942 +401000 ekin = 0.164289301183564 | erot = 0.533595989003432 | epot = -15.3403185355036 | etot = -14.6424332453166 +402000 ekin = 0.16658832305357 | erot = 0.556590928840415 | epot = -15.3656124972378 | etot = -14.6424332453438 +403000 ekin = 0.168353810382888 | erot = 0.581053183644666 | epot = -15.3918402394033 | etot = -14.6424332453758 +404000 ekin = 0.169595821304612 | erot = 0.606429376023098 | epot = -15.4184584427392 | etot = -14.6424332454115 +405000 ekin = 0.170336578565562 | erot = 0.63209629254019 | epot = -15.4448661165559 | etot = -14.6424332454501 +406000 ekin = 0.170608761982373 | erot = 0.657379344514174 | epot = -15.4704213519868 | etot = -14.6424332454903 +407000 ekin = 0.170455178570794 | erot = 0.681573854093766 | epot = -15.494462278195 | etot = -14.6424332455304 +408000 ekin = 0.169929554813017 | erot = 0.703968692150334 | epot = -15.5163314925322 | etot = -14.6424332455689 +409000 ekin = 0.169098093454334 | erot = 0.723871579520639 | epot = -15.5354029185788 | etot = -14.6424332456039 +410000 ekin = 0.168041369043284 | erot = 0.740635137247676 | epot = -15.5511097519246 | etot = -14.6424332456336 +411000 ekin = 0.16685610281106 | erot = 0.753682569970645 | epot = -15.5629719184382 | etot = -14.6424332456565 +412000 ekin = 0.165656359034691 | erot = 0.762531725092763 | epot = -15.5706213297985 | etot = -14.6424332456711 +413000 ekin = 0.16457374171258 | erot = 0.766816218739503 | epot = -15.5738232061285 | etot = -14.6424332456764 +414000 ekin = 0.163756240958051 | erot = 0.766302377571847 | epot = -15.5724918642017 | etot = -14.6424332456718 +415000 ekin = 0.163365479945346 | erot = 0.760900920225164 | epot = -15.5666996458277 | etot = -14.6424332456572 +416000 ekin = 0.16357224009341 | erot = 0.75067258670007 | epot = -15.5566780724265 | etot = -14.642433245633 +417000 ekin = 0.164550286198177 | erot = 0.735827297892157 | epot = -15.5428108296905 | etot = -14.6424332456002 +418000 ekin = 0.166468663391054 | erot = 0.71671685730188 | epot = -15.5256187662531 | etot = -14.6424332455602 +419000 ekin = 0.169482781124205 | erot = 0.69382164910088 | epot = -15.5057376757398 | etot = -14.6424332455147 +420000 ekin = 0.17372472266442 | erot = 0.667732191685371 | epot = -15.4838901598156 | etot = -14.6424332454658 +421000 ekin = 0.179293310757533 | erot = 0.639126725583772 | epot = -15.460853281757 | etot = -14.6424332454157 +422000 ekin = 0.18624451451762 | erot = 0.608746211201687 | epot = -15.437423971086 | etot = -14.6424332453667 +423000 ekin = 0.194582798143094 | erot = 0.577368165579487 | epot = -15.4143842090434 | etot = -14.6424332453208 +424000 ekin = 0.204253993028008 | erot = 0.545780680988006 | epot = -15.392467919296 | etot = -14.64243324528 +425000 ekin = 0.215140228915644 | erot = 0.514757766833632 | epot = -15.3723312409951 | etot = -14.6424332452459 +426000 ekin = 0.22705739519611 | erot = 0.485036881516617 | epot = -15.3545275219322 | etot = -14.6424332452194 +427000 ekin = 0.239755526224917 | erot = 0.457299221562847 | epot = -15.3394879929896 | etot = -14.6424332452018 +428000 ekin = 0.252922416268543 | erot = 0.432153058135964 | epot = -15.3275087195978 | etot = -14.6424332451933 +429000 ekin = 0.266190667178511 | erot = 0.410120192008996 | epot = -15.3187441043811 | etot = -14.6424332451936 +430000 ekin = 0.279148248284993 | erot = 0.391625457763317 | epot = -15.3132069512512 | etot = -14.6424332452029 +431000 ekin = 0.291352495292879 | erot = 0.376989149811629 | epot = -15.3107748903245 | etot = -14.64243324522 +432000 ekin = 0.302347287569384 | erot = 0.366422254467196 | epot = -15.3112027872808 | etot = -14.6424332452442 +433000 ekin = 0.311682921770386 | erot = 0.360024429013363 | epot = -15.314140596057 | etot = -14.6424332452733 +434000 ekin = 0.318937954386255 | erot = 0.357784738271778 | epot = -15.3191559379639 | etot = -14.6424332453059 +435000 ekin = 0.323742037713914 | erot = 0.359585207274041 | epot = -15.3257604903287 | etot = -14.6424332453407 +436000 ekin = 0.325798554030506 | erot = 0.365207245307274 | epot = -15.3334390447139 | etot = -14.6424332453761 +437000 ekin = 0.324905697096481 | erot = 0.374340922351912 | epot = -15.3416798648573 | etot = -14.642433245409 +438000 ekin = 0.320974589857387 | erot = 0.38659693016297 | epot = -15.350004765458 | etot = -14.6424332454377 +439000 ekin = 0.314043077745106 | erot = 0.401520852188694 | epot = -15.3579971753951 | etot = -14.6424332454613 +440000 ekin = 0.304283988018871 | erot = 0.418609132217954 | epot = -15.3653263657147 | etot = -14.6424332454779 +441000 ekin = 0.292006859109421 | erot = 0.437325916197858 | epot = -15.3717660207937 | etot = -14.6424332454864 +442000 ekin = 0.277652365812285 | erot = 0.457119792524558 | epot = -15.3772054038237 | etot = -14.6424332454869 +443000 ekin = 0.261778853587334 | erot = 0.477439412182338 | epot = -15.3816515112496 | etot = -14.6424332454799 +444000 ekin = 0.245040553430229 | erot = 0.497747053383812 | epot = -15.3852208522809 | etot = -14.6424332454669 +445000 ekin = 0.228157260415745 | erot = 0.517529408210577 | epot = -15.3881199140755 | etot = -14.6424332454491 +446000 ekin = 0.211875681724426 | erot = 0.536305196865301 | epot = -15.3906141240194 | etot = -14.6424332454296 +447000 ekin = 0.196923472676264 | erot = 0.553629632762624 | epot = -15.3929863508503 | etot = -14.6424332454114 +448000 ekin = 0.183958277875564 | erot = 0.569096233380439 | epot = -15.3954877566541 | etot = -14.6424332453981 +449000 ekin = 0.173515771308145 | erot = 0.582336947161166 | epot = -15.3982859638623 | etot = -14.6424332453929 +450000 ekin = 0.165962361194716 | erot = 0.593021970155278 | epot = -15.4014175767483 | etot = -14.6424332453983 +451000 ekin = 0.161459280831071 | erot = 0.600860851258448 | epot = -15.4047533775048 | etot = -14.6424332454152 +452000 ekin = 0.159944578250394 | erot = 0.605606408084745 | epot = -15.4079842317782 | etot = -14.6424332454431 +453000 ekin = 0.161137653112604 | erot = 0.607062496375647 | epot = -15.4106333949675 | etot = -14.6424332454792 +454000 ekin = 0.164567591511419 | erot = 0.605095779312697 | epot = -15.4120966163436 | etot = -14.6424332455194 +455000 ekin = 0.169622334208404 | erot = 0.599650455426745 | epot = -15.4117060351936 | etot = -14.6424332455584 +456000 ekin = 0.175611802350263 | erot = 0.590763702898767 | epot = -15.4088087508399 | etot = -14.6424332455909 +457000 ekin = 0.181835621982496 | erot = 0.578578749366124 | epot = -15.4028476169608 | etot = -14.6424332456122 +458000 ekin = 0.18764572703167 | erot = 0.563352302650977 | epot = -15.3934312753017 | etot = -14.6424332456191 +459000 ekin = 0.192495880386128 | erot = 0.545453717150014 | epot = -15.3803828431463 | etot = -14.6424332456101 +460000 ekin = 0.19597338163879 | erot = 0.525354597711273 | epot = -15.3637612249358 | etot = -14.6424332455858 +461000 ekin = 0.197811920993009 | erot = 0.503609203462558 | epot = -15.3438543700042 | etot = -14.6424332455486 +462000 ekin = 0.19788772492106 | erot = 0.480827560282267 | epot = -15.3211485307047 | etot = -14.6424332455014 +463000 ekin = 0.196203198487162 | erot = 0.457644248436047 | epot = -15.2962806923717 | etot = -14.6424332454485 +464000 ekin = 0.192863034127886 | erot = 0.434686220428428 | epot = -15.2699824999498 | etot = -14.6424332453935 +465000 ekin = 0.188047435824139 | erot = 0.412542760090385 | epot = -15.2430234412545 | etot = -14.64243324534 +466000 ekin = 0.181986107554585 | erot = 0.391740010671268 | epot = -15.2161593635165 | etot = -14.6424332452907 +467000 ekin = 0.174935400199653 | erot = 0.372721626734306 | epot = -15.1900902721816 | etot = -14.6424332452476 +468000 ekin = 0.167159826103645 | erot = 0.355836258350829 | epot = -15.1654293296665 | etot = -14.642433245212 +469000 ekin = 0.158918218023908 | erot = 0.341331890764793 | epot = -15.1426833539731 | etot = -14.6424332451844 +470000 ekin = 0.15045418565433 | erot = 0.32935658463347 | epot = -15.1222440154524 | etot = -14.6424332451646 +471000 ekin = 0.141990180750341 | erot = 0.319964871776709 | epot = -15.1043882976792 | etot = -14.6424332451522 +472000 ekin = 0.133724353868939 | erot = 0.313128906245089 | epot = -15.08928650526 | etot = -14.642433245146 +473000 ekin = 0.125829398102414 | erot = 0.308753392324214 | epot = -15.0770160355716 | etot = -14.642433245145 +474000 ekin = 0.118452666363562 | erot = 0.306693264413826 | epot = -15.0675791759251 | etot = -14.6424332451477 +475000 ekin = 0.111716976219122 | erot = 0.306773053290683 | epot = -15.0609232746627 | etot = -14.6424332451529 +476000 ekin = 0.10572165563334 | erot = 0.308806833537627 | epot = -15.0569617343301 | etot = -14.6424332451591 +477000 ekin = 0.100543523675759 | erot = 0.312617617130285 | epot = -15.0555943859712 | etot = -14.6424332451652 +478000 ekin = 0.0962376398644792 | erot = 0.31805505563531 | epot = -15.0567259406699 | etot = -14.6424332451701 +479000 ekin = 0.0928377950024481 | erot = 0.325010357030128 | epot = -15.0602813972058 | etot = -14.6424332451732 +480000 ekin = 0.0903568546345918 | erot = 0.33342742776329 | epot = -15.066217527572 | etot = -14.6424332451741 +481000 ekin = 0.0887871989358495 | erot = 0.343309423709778 | epot = -15.0745298678181 | etot = -14.6424332451725 +482000 ekin = 0.0881016191320247 | erot = 0.354720133057113 | epot = -15.0852549973578 | etot = -14.6424332451687 +483000 ekin = 0.0882551127439553 | erot = 0.367779908272464 | epot = -15.0984682661794 | etot = -14.642433245163 +484000 ekin = 0.0891880440138003 | erot = 0.382656193507601 | epot = -15.1142774826776 | etot = -14.6424332451562 +485000 ekin = 0.0908310739109808 | erot = 0.399549033146284 | epot = -15.1328133522061 | etot = -14.6424332451488 +486000 ekin = 0.0931120890990374 | erot = 0.418672269923129 | epot = -15.1542176041639 | etot = -14.6424332451417 +487000 ekin = 0.0959650526392593 | erot = 0.440231422321011 | epot = -15.1786297200963 | etot = -14.642433245136 +488000 ekin = 0.0993402613867364 | erot = 0.464399451384487 | epot = -15.2061729579036 | etot = -14.6424332451324 +489000 ekin = 0.103214957397678 | erot = 0.491291775403258 | epot = -15.2369399779328 | etot = -14.6424332451318 +490000 ekin = 0.107602676597184 | erot = 0.520941965498208 | epot = -15.2709778872308 | etot = -14.6424332451354 +491000 ekin = 0.112559247664622 | erot = 0.553279563916956 | epot = -15.3082720567259 | etot = -14.6424332451443 +492000 ekin = 0.118183136723597 | erot = 0.588111425308452 | epot = -15.3487278071918 | etot = -14.6424332451598 +493000 ekin = 0.12460804012638 | erot = 0.62510790827898 | epot = -15.3921491935888 | etot = -14.6424332451834 +494000 ekin = 0.131986393312561 | erot = 0.663795156035111 | epot = -15.4382147945646 | etot = -14.6424332452169 +495000 ekin = 0.140463823900159 | erot = 0.703554605721736 | epot = -15.4864516748841 | etot = -14.6424332452622 +496000 ekin = 0.15014640803584 | erot = 0.743630741563187 | epot = -15.5362103949193 | etot = -14.6424332453203 +497000 ekin = 0.161064579071316 | erot = 0.783147917317585 | epot = -15.5866457417809 | etot = -14.642433245392 +498000 ekin = 0.173139219157384 | erot = 0.821136754972775 | epot = -15.6367092196065 | etot = -14.6424332454764 +499000 ekin = 0.186156317833383 | erot = 0.856570103856722 | epot = -15.6851596672614 | etot = -14.6424332455713 +500000 ekin = 0.199756195068936 | erot = 0.888407758274067 | epot = -15.7305971990159 | etot = -14.6424332456729 +501000 ekin = 0.21344151783734 | erot = 0.915648078732879 | epot = -15.7715228423456 | etot = -14.6424332457754 +502000 ekin = 0.226605416598004 | erot = 0.937383433649205 | epot = -15.8064220961192 | etot = -14.642433245872 +503000 ekin = 0.238577508977599 | erot = 0.952855183124955 | epot = -15.833865938058 | etot = -14.6424332459554 +504000 ekin = 0.248682347016341 | erot = 0.961503066788411 | epot = -15.8526186598236 | etot = -14.6424332460188 +505000 ekin = 0.256302488969601 | erot = 0.963003656366721 | epot = -15.8617393913931 | etot = -14.6424332460567 +506000 ekin = 0.260937583144201 | erot = 0.957293217920631 | epot = -15.8606640471306 | etot = -14.6424332460658 +507000 ekin = 0.262251679299254 | erot = 0.944571918258648 | epot = -15.8492568436029 | etot = -14.642433246045 +508000 ekin = 0.260103184111419 | erot = 0.925288564934488 | epot = -15.827824995042 | etot = -14.6424332459961 +509000 ekin = 0.254554875280464 | erot = 0.90010753693787 | epot = -15.7970956581413 | etot = -14.642433245923 +510000 ekin = 0.245864483348196 | erot = 0.869861717985383 | epot = -15.7581594471648 | etot = -14.6424332458312 +511000 ekin = 0.234458914526896 | erot = 0.835496660126456 | epot = -15.7123888203806 | etot = -14.6424332457273 +512000 ekin = 0.22089682023999 | erot = 0.798011684065881 | epot = -15.6613417499238 | etot = -14.642433245618 +513000 ekin = 0.205824805087888 | erot = 0.758403224578321 | epot = -15.6066612751757 | etot = -14.6424332455095 +514000 ekin = 0.189932244116178 | erot = 0.717614706860286 | epot = -15.5499801963839 | etot = -14.6424332454074 +515000 ekin = 0.17390874819978 | erot = 0.676495918872563 | epot = -15.4928379123882 | etot = -14.6424332453159 +516000 ekin = 0.158407108509004 | erot = 0.635773516025323 | epot = -15.4366138697724 | etot = -14.6424332452381 +517000 ekin = 0.1440133501839 | erot = 0.596033149118113 | epot = -15.3824797444781 | etot = -14.6424332451761 +518000 ekin = 0.131224514118008 | erot = 0.557712825688944 | epot = -15.3313705849373 | etot = -14.6424332451304 +519000 ekin = 0.120434042405821 | erot = 0.521106495597703 | epot = -15.283973783104 | etot = -14.6424332451005 +520000 ekin = 0.111924165176696 | erot = 0.48637644319974 | epot = -15.2407338534618 | etot = -14.6424332450854 +521000 ekin = 0.105864424815862 | erot = 0.453572806060421 | epot = -15.2018704759592 | etot = -14.6424332450829 +522000 ekin = 0.102315362067372 | erot = 0.422658367131508 | epot = -15.1674069742899 | etot = -14.642433245091 +523000 ekin = 0.101236366465152 | erot = 0.393536647097 | epot = -15.137206258669 | etot = -14.6424332451069 +524000 ekin = 0.102496717236721 | erot = 0.366081244308229 | epot = -15.1110112066728 | etot = -14.6424332451279 +525000 ekin = 0.105888887336008 | erot = 0.340164343214705 | epot = -15.088486475702 | etot = -14.6424332451513 +526000 ekin = 0.111143247850893 | erot = 0.315682368378702 | epot = -15.0692588614046 | etot = -14.642433245175 +527000 ekin = 0.117943398962381 | erot = 0.292576937807028 | epot = -15.0529535819665 | etot = -14.6424332451971 +528000 ekin = 0.125941474255768 | erot = 0.270849598243881 | epot = -15.0392243177156 | etot = -14.6424332452159 +529000 ekin = 0.134772916010344 | erot = 0.250569317239541 | epot = -15.0277754784805 | etot = -14.6424332452306 +530000 ekin = 0.144070383403707 | erot = 0.231872340652279 | epot = -15.0183759692969 | etot = -14.6424332452409 +531000 ekin = 0.153476601970632 | erot = 0.214954741435395 | epot = -15.010864588653 | etot = -14.642433245247 +532000 ekin = 0.1626560540789 | erot = 0.200058697649321 | epot = -15.0051479969777 | etot = -14.6424332452495 +533000 ekin = 0.171305419081489 | erot = 0.187454143184939 | epot = -15.0011928075153 | etot = -14.6424332452489 +534000 ekin = 0.179162595540411 | erot = 0.177417842695355 | epot = -14.9990136834822 | etot = -14.6424332452464 +535000 ekin = 0.186014006486684 | erot = 0.170212094444257 | epot = -14.9986593461736 | etot = -14.6424332452427 +536000 ekin = 0.191699759240443 | erot = 0.166065149228308 | epot = -15.0001981537074 | etot = -14.6424332452386 +537000 ekin = 0.196116169931545 | erot = 0.165155084981508 | epot = -15.0037045001479 | etot = -14.6424332452349 +538000 ekin = 0.199215220533704 | erot = 0.167598364573368 | epot = -15.0092468303392 | etot = -14.6424332452321 +539000 ekin = 0.201000709669604 | erot = 0.173443713619075 | epot = -15.0168776685195 | etot = -14.6424332452308 +540000 ekin = 0.201521164038046 | erot = 0.182671367033628 | epot = -15.026625776303 | etot = -14.6424332452313 +541000 ekin = 0.200859940141535 | erot = 0.195197211442984 | epot = -15.0384903968185 | etot = -14.642433245234 +542000 ekin = 0.199123298889063 | erot = 0.210880936223687 | epot = -15.0524374803519 | etot = -14.6424332452391 +543000 ekin = 0.196427519384046 | erot = 0.2295370177894 | epot = -15.0683977824198 | etot = -14.6424332452464 +544000 ekin = 0.192886294945241 | erot = 0.25094720200222 | epot = -15.0862667422039 | etot = -14.6424332452565 +545000 ekin = 0.188599710887441 | erot = 0.274873110235132 | epot = -15.1059060663912 | etot = -14.6424332452687 +546000 ekin = 0.183646045242704 | erot = 0.301067663118917 | epot = -15.1271469536446 | etot = -14.642433245283 +547000 ekin = 0.178077473818685 | erot = 0.329284179373518 | epot = -15.1497948984912 | etot = -14.642433245299 +548000 ekin = 0.171920510267331 | erot = 0.359282253783689 | epot = -15.1736360093672 | etot = -14.6424332453162 +549000 ekin = 0.165181670578021 | erot = 0.390829837831202 | epot = -15.1984447537431 | etot = -14.6424332453339 +550000 ekin = 0.157858408655527 | erot = 0.423701326917663 | epot = -15.2239929809248 | etot = -14.6424332453516 +551000 ekin = 0.149954809005965 | erot = 0.457671882716405 | epot = -15.2500599370908 | etot = -14.6424332453685 +552000 ekin = 0.141500835823196 | erot = 0.492508662660419 | epot = -15.2764427438674 | etot = -14.6424332453838 +553000 ekin = 0.132573145481942 | erot = 0.527960055124252 | epot = -15.3029664460031 | etot = -14.6424332453969 +554000 ekin = 0.123314645148993 | erot = 0.563744383269579 | epot = -15.329492273826 | etot = -14.6424332454074 +555000 ekin = 0.11394927090318 | erot = 0.599539792623581 | epot = -15.3559223089418 | etot = -14.642433245415 +556000 ekin = 0.104788088807789 | erot = 0.634977129563578 | epot = -15.3821984637916 | etot = -14.6424332454203 +557000 ekin = 0.0962230654780937 | erot = 0.669637513724418 | epot = -15.4082938246266 | etot = -14.6424332454241 +558000 ekin = 0.0887059614428439 | erot = 0.703055990480566 | epot = -15.4341951973516 | etot = -14.6424332454282 +559000 ekin = 0.0827118847741871 | erot = 0.734732129424035 | epot = -15.4598772596329 | etot = -14.6424332454346 +560000 ekin = 0.0786899547259807 | erot = 0.764147748398847 | epot = -15.4852709485702 | etot = -14.6424332454454 +561000 ekin = 0.0770067720633659 | erot = 0.790791153075989 | epot = -15.5102311706017 | etot = -14.6424332454624 +562000 ekin = 0.0778911706764631 | erot = 0.814186471629129 | epot = -15.534510887792 | etot = -14.6424332454864 +563000 ekin = 0.0813901113672907 | erot = 0.833925925483065 | epot = -15.5577492823675 | etot = -14.6424332455171 +564000 ekin = 0.0873448530219359 | erot = 0.849702302565726 | epot = -15.57948040114 | etot = -14.6424332455523 +565000 ekin = 0.0953935152543113 | erot = 0.861338569497175 | epot = -15.5991653303401 | etot = -14.6424332455886 +566000 ekin = 0.105001366119702 | erot = 0.868811531657282 | epot = -15.6162461433985 | etot = -14.6424332456215 +567000 ekin = 0.115514789210848 | erot = 0.872266750928135 | epot = -15.6302147857853 | etot = -14.6424332456464 +568000 ekin = 0.126230320990576 | erot = 0.872022546760986 | epot = -15.6406861134105 | etot = -14.6424332456589 +569000 ekin = 0.136467575205475 | erot = 0.868561781937934 | epot = -15.6474626027995 | etot = -14.6424332456561 +570000 ekin = 0.145634823229257 | erot = 0.862511177262809 | epot = -15.650579246129 | etot = -14.642433245637 +571000 ekin = 0.153278250260102 | erot = 0.854608991356203 | epot = -15.6503204872187 | etot = -14.6424332456024 +572000 ekin = 0.159109636953932 | erot = 0.845662918616737 | epot = -15.6472058011258 | etot = -14.6424332455552 +573000 ekin = 0.163011362017374 | erot = 0.836500892319944 | epot = -15.6419454998372 | etot = -14.6424332454999 +574000 ekin = 0.165021239080146 | erot = 0.82791805820528 | epot = -15.6353725427274 | etot = -14.642433245442 +575000 ekin = 0.165302195908609 | erot = 0.820623479704234 | epot = -15.628358921 | etot = -14.6424332453872 +576000 ekin = 0.164102988101204 | erot = 0.815190165399022 | epot = -15.6217263988411 | etot = -14.6424332453409 +577000 ekin = 0.16171615238716 | erot = 0.812011817944629 | epot = -15.6161612156398 | etot = -14.642433245308 +578000 ekin = 0.158438569371814 | erot = 0.811269345694708 | epot = -15.6121411603584 | etot = -14.6424332452919 +579000 ekin = 0.154538688869361 | erot = 0.812909695780807 | epot = -15.6098816299448 | etot = -14.6424332452946 +580000 ekin = 0.150232988454484 | erot = 0.816638977241892 | epot = -15.6093052110128 | etot = -14.6424332453164 +581000 ekin = 0.145672809814972 | erot = 0.821931135411058 | epot = -15.610037190582 | etot = -14.642433245356 +582000 ekin = 0.140941476791515 | erot = 0.828052590350937 | epot = -15.6114273125529 | etot = -14.6424332454104 +583000 ekin = 0.136060602599172 | erot = 0.834102246896438 | epot = -15.6125960949711 | etot = -14.6424332454755 +584000 ekin = 0.131003759896596 | erot = 0.839065139158377 | epot = -15.6125021446008 | etot = -14.6424332455458 +585000 ekin = 0.125715216483019 | erot = 0.841876757449112 | epot = -15.6100252195477 | etot = -14.6424332456156 +586000 ekin = 0.120131224768949 | erot = 0.841493945666844 | epot = -15.6040584161145 | etot = -14.6424332456787 +587000 ekin = 0.114201380572134 | erot = 0.836967317753832 | epot = -15.5936019440557 | etot = -14.6424332457297 +588000 ekin = 0.107907808226742 | erot = 0.827509595983301 | epot = -15.5778506499739 | etot = -14.6424332457638 +589000 ekin = 0.101280337909734 | erot = 0.81255426067366 | epot = -15.5562678443609 | etot = -14.6424332457776 +590000 ekin = 0.0944063548788447 | erot = 0.791799488420614 | epot = -15.5286390890685 | etot = -14.642433245769 +591000 ekin = 0.0874345511052151 | erot = 0.76523351922336 | epot = -15.4951013160666 | etot = -14.642433245738 +592000 ekin = 0.0805723392085189 | erot = 0.733139214285282 | epot = -15.45614479918 | etot = -14.6424332456862 +593000 ekin = 0.0740771594080953 | erot = 0.696077455348749 | epot = -15.4125878603736 | etot = -14.6424332456168 +594000 ekin = 0.0682423089599914 | erot = 0.654850963358167 | epot = -15.3655265178524 | etot = -14.6424332455342 +595000 ekin = 0.0633782539014622 | erot = 0.610451848323624 | epot = -15.316263347669 | etot = -14.6424332454439 +596000 ekin = 0.0597906540649622 | erot = 0.563997548401124 | epot = -15.266221447818 | etot = -14.6424332453519 +597000 ekin = 0.0577565493624107 | erot = 0.516660644084268 | epot = -15.2168504387109 | etot = -14.6424332452643 +598000 ekin = 0.0575003158536292 | erot = 0.46959829435364 | epot = -15.1695318553937 | etot = -14.6424332451864 +599000 ekin = 0.0591710965286411 | erot = 0.423886769451092 | epot = -15.125491111103 | etot = -14.6424332451233 +600000 ekin = 0.0628234356891151 | erot = 0.380465849281473 | epot = -15.085722530049 | etot = -14.6424332450784 +601000 ekin = 0.0684027903378462 | erot = 0.340096852289088 | epot = -15.0509328876808 | etot = -14.6424332450539 +602000 ekin = 0.0757374499128992 | erot = 0.303336891508859 | epot = -15.0215075864721 | etot = -14.6424332450503 +603000 ekin = 0.0845381560106908 | erot = 0.270530726252483 | epot = -14.9975021273299 | etot = -14.6424332450667 +604000 ekin = 0.0944063594078219 | erot = 0.241820347963514 | epot = -14.9786599524718 | etot = -14.6424332451004 +605000 ekin = 0.104851562460546 | erot = 0.217171224791095 | epot = -14.9644560323987 | etot = -14.6424332451471 +606000 ekin = 0.115317556389809 | erot = 0.196412930356164 | epot = -14.9541637319473 | etot = -14.6424332452013 +607000 ekin = 0.125216580353243 | erot = 0.179290709847465 | epot = -14.9469405354577 | etot = -14.6424332452569 +608000 ekin = 0.133969542490526 | erot = 0.165523445157702 | epot = -14.9419262329557 | etot = -14.6424332453075 +609000 ekin = 0.141049537028475 | erot = 0.154862582265136 | epot = -14.9383453646401 | etot = -14.6424332453465 +610000 ekin = 0.146025095175903 | erot = 0.147146040888474 | epot = -14.9356043814332 | etot = -14.6424332453689 +611000 ekin = 0.148599079335708 | erot = 0.142341118193759 | epot = -14.9333734429004 | etot = -14.6424332453709 +612000 ekin = 0.148639027542189 | erot = 0.140571068727531 | epot = -14.9316433416207 | etot = -14.6424332453509 +613000 ekin = 0.146195193893286 | erot = 0.142121441395761 | epot = -14.9307498805988 | etot = -14.6424332453097 +614000 ekin = 0.141503544705005 | erot = 0.147424293659447 | epot = -14.931361083615 | etot = -14.6424332452505 +615000 ekin = 0.134972482669537 | erot = 0.157020849768784 | epot = -14.9344265776169 | etot = -14.6424332451786 +616000 ekin = 0.127153892887427 | erot = 0.171505679772597 | epot = -14.941092817761 | etot = -14.642433245101 +617000 ekin = 0.11870096049717 | erot = 0.191457667915229 | epot = -14.9525918734383 | etot = -14.6424332450259 +618000 ekin = 0.110316794781908 | erot = 0.217364584491545 | epot = -14.9701146242349 | etot = -14.6424332449614 +619000 ekin = 0.102698942666063 | erot = 0.24954877623369 | epot = -14.9946809638151 | etot = -14.6424332449153 +620000 ekin = 0.0964852203315362 | erot = 0.288101317493775 | epot = -15.0270197827191 | etot = -14.6424332448938 +621000 ekin = 0.0922059091525968 | erot = 0.332831044367712 | epot = -15.0674701984216 | etot = -14.6424332449013 +622000 ekin = 0.0902463647100715 | erot = 0.38323345186412 | epot = -15.1159130615138 | etot = -14.6424332449397 +623000 ekin = 0.0908226920702821 | erot = 0.438482716267927 | epot = -15.1717386533468 | etot = -14.6424332450086 +624000 ekin = 0.0939716062521676 | erot = 0.497448307340542 | epot = -15.2338531586981 | etot = -14.6424332451054 +625000 ekin = 0.0995541611224928 | erot = 0.558735886785353 | epot = -15.3007232931327 | etot = -14.6424332452249 +626000 ekin = 0.10727185932578 | erot = 0.620750477457182 | epot = -15.3704555821433 | etot = -14.6424332453603 +627000 ekin = 0.11669282673767 | erot = 0.681778220901769 | epot = -15.440904293143 | etot = -14.6424332455036 +628000 ekin = 0.127285245273611 | erot = 0.740081431769978 | epot = -15.5097999226894 | etot = -14.6424332456458 +629000 ekin = 0.138455039153878 | erot = 0.794000196770909 | epot = -15.574888481703 | etot = -14.6424332457782 +630000 ekin = 0.149584842937125 | erot = 0.842052640240603 | epot = -15.6340707290701 | etot = -14.6424332458924 +631000 ekin = 0.16007149985305 | erot = 0.883025442878479 | epot = -15.6855301887134 | etot = -14.6424332459819 +632000 ekin = 0.169359720292797 | erot = 0.916046503426873 | epot = -15.7278394697614 | etot = -14.6424332460418 +633000 ekin = 0.17697005369257 | erot = 0.940632922941154 | epot = -15.7600362227032 | etot = -14.6424332460695 +634000 ekin = 0.182519961289978 | erot = 0.956709735134137 | epot = -15.781662942489 | etot = -14.6424332460649 +635000 ekin = 0.185737466035669 | erot = 0.964597760206484 | epot = -15.7927684722726 | etot = -14.6424332460304 +636000 ekin = 0.186467519303327 | erot = 0.964972204256472 | epot = -15.7938729695301 | etot = -14.6424332459703 +637000 ekin = 0.184671774604503 | erot = 0.958796660376594 | epot = -15.7859016808714 | etot = -14.6424332458903 +638000 ekin = 0.180422825778069 | erot = 0.947239527072976 | epot = -15.770095598648 | etot = -14.6424332457969 +639000 ekin = 0.173894119064868 | erot = 0.931581224196161 | epot = -15.7479085889582 | etot = -14.6424332456971 +640000 ekin = 0.165346701827808 | erot = 0.913120838753317 | epot = -15.7209007861785 | etot = -14.6424332455974 +641000 ekin = 0.155113786103713 | erot = 0.893090060089577 | epot = -15.6906370916966 | etot = -14.6424332455033 +642000 ekin = 0.143583869244232 | erot = 0.872580710306069 | epot = -15.6585978249697 | etot = -14.6424332454194 +643000 ekin = 0.131182953689577 | erot = 0.852490168054228 | epot = -15.6261063670927 | etot = -14.6424332453489 +644000 ekin = 0.11835630576118 | erot = 0.833486853990155 | epot = -15.5942764050452 | etot = -14.6424332452939 +645000 ekin = 0.105550209085084 | erot = 0.815995971212681 | epot = -15.5639794255528 | etot = -14.642433245255 +646000 ekin = 0.093194274419463 | erot = 0.800204061931152 | epot = -15.5358315815826 | etot = -14.642433245232 +647000 ekin = 0.0816850001800759 | erot = 0.786079744440879 | epot = -15.5101979898445 | etot = -14.6424332452235 +648000 ekin = 0.0713713598437969 | erot = 0.773407243193161 | epot = -15.4872118482646 | etot = -14.6424332452277 +649000 ekin = 0.0625431628717073 | erot = 0.761828976530834 | epot = -15.4668053846445 | etot = -14.642433245242 +650000 ekin = 0.0554227735503065 | erot = 0.750893453414394 | epot = -15.4487494722282 | etot = -14.6424332452635 +651000 ekin = 0.0501605027658154 | erot = 0.740104978449003 | epot = -15.4326987265042 | etot = -14.6424332452894 +652000 ekin = 0.0468336713663407 | erot = 0.728972100421355 | epot = -15.4182390171044 | etot = -14.6424332453167 +653000 ekin = 0.0454490492573823 | erot = 0.717052285945779 | epot = -15.4049345805458 | etot = -14.6424332453426 +654000 ekin = 0.0459481524943509 | erot = 0.70399086978471 | epot = -15.392372267644 | etot = -14.6424332453649 +655000 ekin = 0.0482147495286276 | erot = 0.689552835107397 | epot = -15.3802008300174 | etot = -14.6424332453814 +656000 ekin = 0.0520838761262644 | erot = 0.673646332749874 | epot = -15.3681634542669 | etot = -14.6424332453908 +657000 ekin = 0.0573516620848622 | erot = 0.656337023115527 | epot = -15.3561219305923 | etot = -14.6424332453919 +658000 ekin = 0.0637853134928166 | erot = 0.637852348219607 | epot = -15.344070907097 | etot = -14.6424332453846 +659000 ekin = 0.0711326702869886 | erot = 0.618574815847844 | epot = -15.3321407315043 | etot = -14.6424332453694 +660000 ekin = 0.0791308828101371 | erot = 0.599023454708784 | epot = -15.3205875828668 | etot = -14.6424332453479 +661000 ekin = 0.0875139366233974 | erot = 0.57982293974748 | epot = -15.309770121693 | etot = -14.6424332453222 +662000 ekin = 0.0960190004199823 | erot = 0.561660610347651 | epot = -15.3001128560629 | etot = -14.6424332452952 +663000 ekin = 0.104391848885353 | erot = 0.545232746054702 | epot = -15.2920578402108 | etot = -14.6424332452707 +664000 ekin = 0.112391863390337 | erot = 0.531182949318112 | epot = -15.2860080579609 | etot = -14.6424332452524 +665000 ekin = 0.119797262721372 | erot = 0.520037124796779 | epot = -15.2822676327621 | etot = -14.6424332452439 +666000 ekin = 0.126411190063575 | erot = 0.512141060960667 | epot = -15.2809854962725 | etot = -14.6424332452483 +667000 ekin = 0.132069035725156 | erot = 0.50760768172899 | epot = -15.2821099627212 | etot = -14.6424332452671 +668000 ekin = 0.136646914542223 | erot = 0.506281315754211 | epot = -15.2853614755972 | etot = -14.6424332453008 +669000 ekin = 0.140070616013037 | erot = 0.507725566171581 | epot = -15.2902294275325 | etot = -14.6424332453479 +670000 ekin = 0.142323740906691 | erot = 0.511239425098608 | epot = -15.2959964114102 | etot = -14.6424332454049 +671000 ekin = 0.143453306303075 | erot = 0.515903234044913 | epot = -15.3017897858151 | etot = -14.6424332454671 +672000 ekin = 0.143571012732429 | erot = 0.520652256718095 | epot = -15.3066565149792 | etot = -14.6424332455287 +673000 ekin = 0.142848733836965 | erot = 0.524371563356991 | epot = -15.3096535427773 | etot = -14.6424332455833 +674000 ekin = 0.141507613277731 | erot = 0.526002362930676 | epot = -15.3099432218337 | etot = -14.6424332456253 +675000 ekin = 0.139801302825604 | erot = 0.524647629024546 | epot = -15.3068821775003 | etot = -14.6424332456501 +676000 ekin = 0.137995095210655 | erot = 0.519664439041476 | epot = -15.3000927799068 | etot = -14.6424332456546 +677000 ekin = 0.136343677285201 | erot = 0.510732098517963 | epot = -15.2895090214411 | etot = -14.6424332456379 +678000 ekin = 0.135070664122621 | erot = 0.497888575256477 | epot = -15.2753924849801 | etot = -14.642433245601 +679000 ekin = 0.134352810444884 | erot = 0.481532294132544 | epot = -15.2583183501238 | etot = -14.6424332455464 +680000 ekin = 0.134310862655773 | erot = 0.462390968605323 | epot = -15.2391350767392 | etot = -14.6424332454781 +681000 ekin = 0.135007638923145 | erot = 0.441462941784857 | epot = -15.218903826109 | etot = -14.642433245401 +682000 ekin = 0.13645246152461 | erot = 0.419938865037855 | epot = -15.1988245718826 | etot = -14.6424332453201 +683000 ekin = 0.138609887397967 | erot = 0.399112293315506 | epot = -15.180155425954 | etot = -14.6424332452405 +684000 ekin = 0.141410065648281 | erot = 0.38028718176242 | epot = -15.164130492578 | etot = -14.6424332451673 +685000 ekin = 0.144758102722259 | erot = 0.364688846299456 | epot = -15.1518801941268 | etot = -14.6424332451051 +686000 ekin = 0.148540467119441 | erot = 0.353383275614529 | epot = -15.1443569877921 | etot = -14.6424332450581 +687000 ekin = 0.152627512098729 | erot = 0.347208212230897 | epot = -15.1422689693592 | etot = -14.6424332450296 +688000 ekin = 0.156872371008247 | erot = 0.346718408271177 | epot = -15.1460240243021 | etot = -14.6424332450226 +689000 ekin = 0.161107527974783 | erot = 0.35214694111545 | epot = -15.1556877141289 | etot = -14.6424332450387 +690000 ekin = 0.165141087380649 | erot = 0.36338430494212 | epot = -15.1709586374008 | etot = -14.6424332450781 +691000 ekin = 0.168755042649078 | erot = 0.379976931156632 | epot = -15.1911652189454 | etot = -14.6424332451396 +692000 ekin = 0.171707649703689 | erot = 0.401146558397852 | epot = -15.215287453322 | etot = -14.6424332452204 +693000 ekin = 0.173741393443089 | erot = 0.42583123278867 | epot = -15.2420058715475 | etot = -14.6424332453157 +694000 ekin = 0.174597110624771 | erot = 0.452747528140126 | epot = -15.2697778841841 | etot = -14.6424332454192 +695000 ekin = 0.174033757472238 | erot = 0.480471830922422 | epot = -15.2969388339178 | etot = -14.6424332455232 +696000 ekin = 0.171852263364757 | erot = 0.507536398158356 | epot = -15.3218219071425 | etot = -14.6424332456194 +697000 ekin = 0.167921065290933 | erot = 0.532533688693164 | epot = -15.3428879996837 | etot = -14.6424332456996 +698000 ekin = 0.162200409477029 | erot = 0.554220619925199 | epot = -15.3588542751586 | etot = -14.6424332457564 +699000 ekin = 0.154762415715643 | erot = 0.571613361028106 | epot = -15.3688090225278 | etot = -14.642433245784 +700000 ekin = 0.145804230008803 | erot = 0.584063387088072 | epot = -15.3723008628759 | etot = -14.6424332457791 +701000 ekin = 0.135652269558616 | erot = 0.591306922721422 | epot = -15.3693924380207 | etot = -14.6424332457407 +702000 ekin = 0.124756460207487 | erot = 0.593482464349051 | epot = -15.3606721702277 | etot = -14.6424332456711 +703000 ekin = 0.113674325951271 | erot = 0.591114401856995 | epot = -15.3472219733833 | etot = -14.642433245575 +704000 ekin = 0.1030456759456 | erot = 0.585064323196589 | epot = -15.3305432446015 | etot = -14.6424332454593 +705000 ekin = 0.0935593581963262 | erot = 0.576454826534689 | epot = -15.3124474300639 | etot = -14.6424332453329 +706000 ekin = 0.0859140824284925 | erot = 0.566573150256724 | epot = -15.2949204778902 | etot = -14.642433245205 +707000 ekin = 0.0807756759557919 | erot = 0.556763427609511 | epot = -15.279972348651 | etot = -14.6424332450857 +708000 ekin = 0.0787333622600079 | erot = 0.548316855291324 | epot = -15.2694834625352 | etot = -14.6424332449839 +709000 ekin = 0.0802577669151073 | erot = 0.542368667954005 | epot = -15.2650596797768 | etot = -14.6424332449077 +710000 ekin = 0.0856633545528672 | erot = 0.539809747049325 | epot = -15.2679063464655 | etot = -14.6424332448633 +711000 ekin = 0.095077851902745 | erot = 0.541219180891425 | epot = -15.278730277649 | etot = -14.6424332448548 +712000 ekin = 0.108420876622167 | erot = 0.546822307911541 | epot = -15.2976764294173 | etot = -14.6424332448836 +713000 ekin = 0.125393451694849 | erot = 0.556476834657793 | epot = -15.3243035313014 | etot = -14.6424332449487 +714000 ekin = 0.145479367621451 | erot = 0.56968760011942 | epot = -15.3576002127876 | etot = -14.6424332450467 +715000 ekin = 0.167958541116837 | erot = 0.585648522303156 | epot = -15.396040308592 | etot = -14.642433245172 +716000 ekin = 0.191931735851211 | erot = 0.603308292531433 | epot = -15.4376732736996 | etot = -14.6424332453169 +717000 ekin = 0.216355400176877 | erot = 0.621454592037058 | epot = -15.4802432376869 | etot = -14.6424332454729 +718000 ekin = 0.24008505651043 | erot = 0.638810139731555 | epot = -15.5213284418724 | etot = -14.6424332456304 +719000 ekin = 0.261925698575348 | erot = 0.654132895986132 | epot = -15.5584918403414 | etot = -14.6424332457799 +720000 ekin = 0.280687969311602 | erot = 0.6663123798671 | epot = -15.5894335950909 | etot = -14.6424332459122 +721000 ekin = 0.295249345589177 | erot = 0.674454385927726 | epot = -15.612136977536 | etot = -14.6424332460191 +722000 ekin = 0.304619886333769 | erot = 0.677947410255128 | epot = -15.6250005426823 | etot = -14.6424332460934 +723000 ekin = 0.308011983728025 | erot = 0.676505724570436 | epot = -15.6269509544278 | etot = -14.6424332461294 +724000 ekin = 0.304912667284422 | erot = 0.670186105899586 | epot = -15.617532019307 | etot = -14.642433246123 +725000 ekin = 0.295155116711621 | erot = 0.659377522489412 | epot = -15.596965885273 | etot = -14.642433246072 +726000 ekin = 0.278983134900163 | erot = 0.644765363158375 | epot = -15.5661817440352 | etot = -14.6424332459767 +727000 ekin = 0.257098790794435 | erot = 0.627273860362892 | epot = -15.5268058969976 | etot = -14.6424332458402 +728000 ekin = 0.230680158274999 | erot = 0.607992016180427 | epot = -15.4811054201245 | etot = -14.6424332456691 +729000 ekin = 0.201354496276734 | erot = 0.588089464034349 | epot = -15.4318772057847 | etot = -14.6424332454737 +730000 ekin = 0.171114103979347 | erot = 0.56872921471559 | epot = -15.3822765639634 | etot = -14.6424332452685 +731000 ekin = 0.142168923912302 | erot = 0.55098413507048 | epot = -15.335586304054 | etot = -14.6424332450712 +732000 ekin = 0.116742007100633 | erot = 0.535763349043665 | epot = -15.2949386010453 | etot = -14.642433244901 +733000 ekin = 0.09682930275761 | erot = 0.523753647321524 | epot = -15.2630161948552 | etot = -14.6424332447761 +734000 ekin = 0.0839596135620733 | erot = 0.515379592338451 | epot = -15.2417724506113 | etot = -14.6424332447107 +735000 ekin = 0.0789983701793142 | erot = 0.510784464195818 | epot = -15.2322160790872 | etot = -14.6424332447121 +736000 ekin = 0.0820355551944443 | erot = 0.509832642266179 | epot = -15.2343014422398 | etot = -14.6424332447791 +737000 ekin = 0.0923827123871823 | erot = 0.512132550855379 | epot = -15.2469485081446 | etot = -14.642433244902 +738000 ekin = 0.10868044851431 | erot = 0.517077971027559 | epot = -15.2681916646065 | etot = -14.6424332450646 +739000 ekin = 0.129093715683514 | erot = 0.523904364926965 | epot = -15.2954313258571 | etot = -14.6424332452466 +740000 ekin = 0.151555277793959 | erot = 0.531755895780137 | epot = -15.3257444190018 | etot = -14.6424332454277 +741000 ekin = 0.174012721806636 | erot = 0.539758083454087 | epot = -15.3562040508504 | etot = -14.6424332455896 +742000 ekin = 0.194640916831482 | erot = 0.54709054970013 | epot = -15.3841647122503 | etot = -14.6424332457187 +743000 ekin = 0.211995737398838 | erot = 0.553054125338314 | epot = -15.4074831085433 | etot = -14.6424332458062 +744000 ekin = 0.225100508723079 | erot = 0.557126762310524 | epot = -15.424660516882 | etot = -14.6424332458484 +745000 ekin = 0.233469424487108 | erot = 0.559003260239957 | epot = -15.4349059305735 | etot = -14.6424332458464 +746000 ekin = 0.237079913465558 | erot = 0.558614810500983 | epot = -15.4381279697713 | etot = -14.6424332458048 +747000 ekin = 0.236308652985589 | erot = 0.556125790084016 | epot = -15.4348676888005 | etot = -14.6424332457309 +748000 ekin = 0.231845097888752 | erot = 0.55190707933143 | epot = -15.4261854228542 | etot = -14.642433245634 +749000 ekin = 0.224593843485221 | erot = 0.546487360031015 | epot = -15.4135144490412 | etot = -14.6424332455249 +750000 ekin = 0.215574369393402 | erot = 0.540486233486425 | epot = -15.3984938482944 | etot = -14.6424332454146 +751000 ekin = 0.205824583428198 | erot = 0.534535356766148 | epot = -15.3827931855081 | etot = -14.6424332453138 +752000 ekin = 0.196313335743884 | erot = 0.52919581522017 | epot = -15.3679423961961 | etot = -14.642433245232 +753000 ekin = 0.187866475789629 | erot = 0.524881252733656 | epot = -15.3551809737001 | etot = -14.6424332451768 +754000 ekin = 0.181110613628486 | erot = 0.521796491099562 | epot = -15.3453403498807 | etot = -14.6424332451526 +755000 ekin = 0.176438042206913 | erot = 0.519900210808863 | epot = -15.3387714981765 | etot = -14.6424332451607 +756000 ekin = 0.173994962649932 | erot = 0.518897676286876 | epot = -15.3353258841353 | etot = -14.6424332451985 +757000 ekin = 0.173693190273803 | erot = 0.518265706184404 | epot = -15.3343921417187 | etot = -14.6424332452605 +758000 ekin = 0.175243155018275 | erot = 0.517307659823502 | epot = -15.3349840601801 | etot = -14.6424332453383 +759000 ekin = 0.178203703096672 | erot = 0.515231902166426 | epot = -15.3358688506853 | etot = -14.6424332454222 +760000 ekin = 0.182042463552542 | erot = 0.511243837950911 | epot = -15.3357195470056 | etot = -14.6424332455021 +761000 ekin = 0.186199747764937 | erot = 0.504639825549636 | epot = -15.3332728188833 | etot = -14.6424332455687 +762000 ekin = 0.190149235948647 | erot = 0.494891409035961 | epot = -15.3274738905993 | etot = -14.6424332456147 +763000 ekin = 0.193449921097656 | erot = 0.48171023828929 | epot = -15.3175934050219 | etot = -14.642433245635 +764000 ekin = 0.195785552428858 | erot = 0.465087294353624 | epot = -15.3033060924099 | etot = -14.6424332456274 +765000 ekin = 0.196989678186435 | erot = 0.445303873494018 | epot = -15.2847267972728 | etot = -14.6424332455924 +766000 ekin = 0.197055919183657 | erot = 0.422915440293833 | epot = -15.2624046050103 | etot = -14.6424332455328 +767000 ekin = 0.196134076493791 | erot = 0.398712320924463 | epot = -15.2372796428714 | etot = -14.6424332454532 +768000 ekin = 0.19451309665161 | erot = 0.373662938959324 | epot = -15.2106092809708 | etot = -14.6424332453598 +769000 ekin = 0.192592017625545 | erot = 0.348845887485747 | epot = -15.183871150371 | etot = -14.6424332452597 +770000 ekin = 0.190840163684042 | erot = 0.325376840212043 | epot = -15.1586502490567 | etot = -14.6424332451606 +771000 ekin = 0.189748397224706 | erot = 0.304335529899335 | epot = -15.1365171721945 | etot = -14.6424332450705 +772000 ekin = 0.189774341847512 | erot = 0.286697153920059 | epot = -15.1189047407643 | etot = -14.6424332449968 +773000 ekin = 0.191286034497103 | erot = 0.273271857835136 | epot = -15.1069911372781 | etot = -14.6424332449458 +774000 ekin = 0.194510000604928 | erot = 0.264655458968671 | epot = -15.1015987044965 | etot = -14.6424332449229 +775000 ekin = 0.1994906396753 | erot = 0.261194193154413 | epot = -15.1031180777602 | etot = -14.6424332449305 +776000 ekin = 0.20606747706162 | erot = 0.262965803934266 | epot = -15.1114665259645 | etot = -14.6424332449687 +777000 ekin = 0.213875019082075 | erot = 0.269778568411878 | epot = -15.1260868325288 | etot = -14.6424332450348 +778000 ekin = 0.222366868961501 | erot = 0.281188790675803 | epot = -15.1459889047609 | etot = -14.6424332451236 +779000 ekin = 0.23086210226578 | erot = 0.296535944176041 | epot = -15.1698312916694 | etot = -14.6424332452276 +780000 ekin = 0.238608567016832 | erot = 0.314993169091967 | epot = -15.1960349814467 | etot = -14.6424332453379 +781000 ekin = 0.244855557739749 | erot = 0.335629445236581 | epot = -15.2229182484218 | etot = -14.6424332454454 +782000 ekin = 0.24892761247725 | erot = 0.357478674286814 | epot = -15.2488395323052 | etot = -14.6424332455412 +783000 ekin = 0.250291897528933 | erot = 0.379610269028307 | epot = -15.2723354121746 | etot = -14.6424332456174 +784000 ekin = 0.248613283253142 | erot = 0.401195731122951 | epot = -15.2922422600441 | etot = -14.642433245668 +785000 ekin = 0.243793133451306 | erot = 0.421566090466591 | epot = -15.307792469607 | etot = -14.6424332456891 +786000 ekin = 0.235989501853544 | erot = 0.440255905206922 | epot = -15.3186786527391 | etot = -14.6424332456787 +787000 ekin = 0.225617610785755 | erot = 0.457030673432498 | epot = -15.3250815298558 | etot = -14.6424332456375 +788000 ekin = 0.213330260903068 | erot = 0.471895861696116 | epot = -15.3276593681681 | etot = -14.6424332455689 +789000 ekin = 0.199978499678474 | erot = 0.485087183883212 | epot = -15.3274989290401 | etot = -14.6424332454784 +790000 ekin = 0.186553834704413 | erot = 0.497043141243068 | epot = -15.3260302213206 | etot = -14.6424332453731 +791000 ekin = 0.174114766793401 | erot = 0.508362048570016 | epot = -15.3249100606255 | etot = -14.6424332452621 +792000 ekin = 0.163702420432354 | erot = 0.519746739181041 | epot = -15.3258824047684 | etot = -14.642433245155 +793000 ekin = 0.156252224966272 | erot = 0.531940822989567 | epot = -15.3306262930174 | etot = -14.6424332450615 +794000 ekin = 0.152510350034305 | erot = 0.545660777315136 | epot = -15.3406043723396 | etot = -14.6424332449902 +795000 ekin = 0.15296425115691 | erot = 0.561528326981077 | epot = -15.3569258230862 | etot = -14.6424332449482 +796000 ekin = 0.157795747355293 | erot = 0.58000757877803 | epot = -15.3802365710733 | etot = -14.64243324494 +797000 ekin = 0.166862457855209 | erot = 0.601351255569628 | epot = -15.4106469583921 | etot = -14.6424332449673 +798000 ekin = 0.179709603428639 | erot = 0.625560121845548 | epot = -15.4477029703033 | etot = -14.6424332450291 +799000 ekin = 0.195609966057174 | erot = 0.652359247176621 | epot = -15.4904024583554 | etot = -14.6424332451216 +800000 ekin = 0.213626158786275 | erot = 0.681194021873727 | epot = -15.5372534258987 | etot = -14.6424332452387 +801000 ekin = 0.23268704018842 | erot = 0.711247726386662 | epot = -15.5863680119477 | etot = -14.6424332453727 +802000 ekin = 0.251669429101161 | erot = 0.74148091983623 | epot = -15.6355835944521 | etot = -14.6424332455147 +803000 ekin = 0.269477067853805 | erot = 0.77069100842129 | epot = -15.6826013219308 | etot = -14.6424332456557 +804000 ekin = 0.285110541453744 | erot = 0.797588259158567 | epot = -15.7251320463987 | etot = -14.6424332457864 +805000 ekin = 0.297723982502972 | erot = 0.820882528799733 | epot = -15.7610397572013 | etot = -14.6424332458986 +806000 ekin = 0.306666387684833 | erot = 0.839373432913609 | epot = -15.7884730665839 | etot = -14.6424332459854 +807000 ekin = 0.31150697555439 | erot = 0.852035914445983 | epot = -15.805976136042 | etot = -14.6424332460416 +808000 ekin = 0.312045176252642 | erot = 0.858093398528306 | epot = -15.8125718208452 | etot = -14.6424332460642 +809000 ekin = 0.308306642387692 | erot = 0.857071970758726 | epot = -15.8078118591988 | etot = -14.6424332460524 +810000 ekin = 0.300527220561155 | erot = 0.848831113928873 | epot = -15.7917915804976 | etot = -14.6424332460076 +811000 ekin = 0.289127204421254 | erot = 0.833569138622274 | epot = -15.7651295889768 | etot = -14.6424332459333 +812000 ekin = 0.274678427602453 | erot = 0.81180411649313 | epot = -15.7289157899302 | etot = -14.6424332458346 +813000 ekin = 0.25786683558395 | erot = 0.784333459542784 | epot = -15.6846335408444 | etot = -14.6424332457177 +814000 ekin = 0.239453080594243 | erot = 0.752176980196514 | epot = -15.6340633063802 | etot = -14.6424332455895 +815000 ekin = 0.220233415151703 | erot = 0.716509170266734 | epot = -15.5791758308754 | etot = -14.642433245457 +816000 ekin = 0.201002751046678 | erot = 0.678586569748113 | epot = -15.5220225661216 | etot = -14.6424332453268 +817000 ekin = 0.182521261080269 | erot = 0.639675603864976 | epot = -15.4646301101501 | etot = -14.6424332452049 +818000 ekin = 0.16548540152786 | erot = 0.600985363831456 | epot = -15.4089040104558 | etot = -14.6424332450964 +819000 ekin = 0.15050378978042 | erot = 0.563608719249299 | epot = -15.3565457540354 | etot = -14.6424332450057 +820000 ekin = 0.138078032178478 | erot = 0.528474068972393 | epot = -15.3089853460865 | etot = -14.6424332449356 +821000 ekin = 0.128588386730135 | erot = 0.496309093117806 | epot = -15.2673307247362 | etot = -14.6424332448883 +822000 ekin = 0.122284066136812 | erot = 0.467617125515789 | epot = -15.2323344365172 | etot = -14.6424332448646 +823000 ekin = 0.119278020924339 | erot = 0.44266622847877 | epot = -15.2043774942677 | etot = -14.6424332448646 +824000 ekin = 0.119546158603677 | erot = 0.421490682738665 | epot = -15.1834700862295 | etot = -14.6424332448872 +825000 ekin = 0.122931110514549 | erot = 0.403904342223771 | epot = -15.1692686976685 | etot = -14.6424332449302 +826000 ekin = 0.129150803764327 | erot = 0.389525075000029 | epot = -15.161109123755 | etot = -14.6424332449907 +827000 ekin = 0.137812176399179 | erot = 0.377809252270532 | epot = -15.1580546737345 | etot = -14.6424332450648 +828000 ekin = 0.148430331608382 | erot = 0.368094906962796 | epot = -15.1589584837191 | etot = -14.6424332451479 +829000 ekin = 0.160453205761696 | erot = 0.359651737511967 | epot = -15.1625381885082 | etot = -14.6424332452346 +830000 ekin = 0.17329138289678 | erot = 0.351735589545236 | epot = -15.1674602177611 | etot = -14.6424332453191 +831000 ekin = 0.186352012962992 | erot = 0.343644456329796 | epot = -15.1724297146884 | etot = -14.6424332453957 +832000 ekin = 0.19907492460549 | erot = 0.334772487920949 | epot = -15.1762806579855 | etot = -14.642433245459 +833000 ekin = 0.21096808488054 | erot = 0.324658115188717 | epot = -15.1780594455737 | etot = -14.6424332455044 +834000 ekin = 0.22163875725698 | erot = 0.313022323442326 | epot = -15.1770943262282 | etot = -14.6424332455289 +835000 ekin = 0.230816330001966 | erot = 0.299793483326653 | epot = -15.1730430588596 | etot = -14.642433245531 +836000 ekin = 0.238363132174234 | erot = 0.28511603996084 | epot = -15.1659124176466 | etot = -14.6424332455115 +837000 ekin = 0.244270841530998 | erot = 0.269341751259632 | epot = -15.1560458382641 | etot = -14.6424332454734 +838000 ekin = 0.248642320235733 | erot = 0.25300390410384 | epot = -15.1440794697607 | etot = -14.6424332454212 +839000 ekin = 0.251661569327697 | erot = 0.23677675898714 | epot = -15.1308715736755 | etot = -14.6424332453607 +840000 ekin = 0.253557306828274 | erot = 0.221424057161473 | epot = -15.1174146092878 | etot = -14.642433245298 +841000 ekin = 0.254567562696821 | erot = 0.207741475743574 | epot = -15.104742283679 | etot = -14.6424332452386 +842000 ekin = 0.254912814683751 | erot = 0.196498262354278 | epot = -15.0938443222248 | etot = -14.6424332451868 +843000 ekin = 0.254783130765828 | erot = 0.188382921787058 | epot = -15.085599297698 | etot = -14.6424332451451 +844000 ekin = 0.254340789697888 | erot = 0.183956927272106 | epot = -15.0807309620847 | etot = -14.6424332451147 +845000 ekin = 0.253734932891713 | erot = 0.183619247980611 | epot = -15.0797874259676 | etot = -14.6424332450953 +846000 ekin = 0.253120504196155 | erot = 0.187583282239862 | epot = -15.0831370315226 | etot = -14.6424332450866 +847000 ekin = 0.252671650088266 | erot = 0.195866742639111 | epot = -15.0909716378154 | etot = -14.642433245088 +848000 ekin = 0.25258091531028 | erot = 0.20829422246314 | epot = -15.1033083828732 | etot = -14.6424332450998 +849000 ekin = 0.253039966848252 | erot = 0.224511555531826 | epot = -15.1199847675027 | etot = -14.6424332451227 +850000 ekin = 0.254204001798515 | erot = 0.244010590097797 | epot = -15.1406478370536 | etot = -14.6424332451573 +851000 ekin = 0.256148339026787 | erot = 0.26616256360263 | epot = -15.1647441478333 | etot = -14.6424332452039 +852000 ekin = 0.258829686440588 | erot = 0.290257858698213 | epot = -15.1915207904 | etot = -14.6424332452612 +853000 ekin = 0.262064657828587 | erot = 0.315549558167727 | epot = -15.2200474613225 | etot = -14.6424332453262 +854000 ekin = 0.265534116122648 | erot = 0.341297947736379 | epot = -15.2492653092531 | etot = -14.6424332453941 +855000 ekin = 0.26881517465358 | erot = 0.366813004430893 | epot = -15.2780614245436 | etot = -14.6424332454591 +856000 ekin = 0.271435486954603 | erot = 0.391492007901445 | epot = -15.305360740371 | etot = -14.642433245515 +857000 ekin = 0.272939108063008 | erot = 0.414849750473414 | epot = -15.3302221040928 | etot = -14.6424332455564 +858000 ekin = 0.272951155039785 | erot = 0.436539390688027 | epot = -15.3519237913071 | etot = -14.6424332455793 +859000 ekin = 0.271229880676472 | erot = 0.456362750059341 | epot = -15.3700258763176 | etot = -14.6424332455817 +860000 ekin = 0.267698633833911 | erot = 0.474269718460682 | epot = -15.3844015978589 | etot = -14.6424332455643 +861000 ekin = 0.262455001752904 | erot = 0.490347316007815 | epot = -15.3952355632896 | etot = -14.6424332455289 +862000 ekin = 0.255758797176706 | erot = 0.504799761298941 | epot = -15.402991803955 | etot = -14.6424332454794 +863000 ekin = 0.248003564341433 | erot = 0.517921532812514 | epot = -15.4083583425743 | etot = -14.6424332454204 +864000 ekin = 0.23967765558487 | erot = 0.5300658235034 | epot = -15.4121767244453 | etot = -14.642433245357 +865000 ekin = 0.23132088944539 | erot = 0.541610953534341 | epot = -15.4153650882739 | etot = -14.6424332452941 +866000 ekin = 0.223481813676297 | erot = 0.552927233331988 | epot = -15.4188422922445 | etot = -14.6424332452362 +867000 ekin = 0.216679174491969 | erot = 0.564346499432351 | epot = -15.4234589191111 | etot = -14.6424332451867 +868000 ekin = 0.211369750018244 | erot = 0.57613613893885 | epot = -15.4299391341058 | etot = -14.6424332451487 +869000 ekin = 0.207923502308331 | erot = 0.588478941151472 | epot = -15.4388356885839 | etot = -14.6424332451241 +870000 ekin = 0.206606153000455 | erot = 0.601459626890416 | epot = -15.4504990250046 | etot = -14.6424332451137 +871000 ekin = 0.207568796758621 | erot = 0.615058451105655 | epot = -15.4650604929822 | etot = -14.6424332451179 +872000 ekin = 0.210843969902065 | erot = 0.62915187575959 | epot = -15.4824290907976 | etot = -14.642433245136 +873000 ekin = 0.216347593119461 | erot = 0.643519970833663 | epot = -15.5023008091198 | etot = -14.6424332451666 +874000 ekin = 0.223886305143511 | erot = 0.65785990973072 | epot = -15.5241794600822 | etot = -14.6424332452079 +875000 ekin = 0.233169807553207 | erot = 0.67180466221101 | epot = -15.5474077150216 | etot = -14.6424332452574 +876000 ekin = 0.243827877963662 | erot = 0.684945735800061 | epot = -15.5712068590757 | etot = -14.642433245312 +877000 ekin = 0.255431632545988 | erot = 0.696858567354671 | epot = -15.5947234452691 | etot = -14.6424332453684 +878000 ekin = 0.267518408513276 | erot = 0.707128927388885 | epot = -15.6170805813255 | etot = -14.6424332454234 +879000 ekin = 0.279619300259048 | erot = 0.71537849572129 | epot = -15.6374310414537 | etot = -14.6424332454734 +880000 ekin = 0.291287955020511 | erot = 0.721287639199272 | epot = -15.6550088397353 | etot = -14.6424332455155 +881000 ekin = 0.30212877846463 | erot = 0.724613422810775 | epot = -15.6691754468226 | etot = -14.6424332455472 +882000 ekin = 0.311822304068824 | erot = 0.725201068176889 | epot = -15.6794566178125 | etot = -14.6424332455668 +883000 ekin = 0.320145243787706 | erot = 0.722987481104172 | epot = -15.6855659704655 | etot = -14.6424332455736 +884000 ekin = 0.326982762198909 | erot = 0.717996120159159 | epot = -15.6874121279265 | etot = -14.6424332455684 +885000 ekin = 0.332330882212481 | erot = 0.710323349672059 | epot = -15.6850874774374 | etot = -14.6424332455528 +886000 ekin = 0.33628767333099 | erot = 0.700117442976239 | epot = -15.678838361837 | etot = -14.6424332455298 +887000 ekin = 0.339032964151614 | erot = 0.687552454437006 | epot = -15.6690186640916 | etot = -14.642433245503 +888000 ekin = 0.340797654544347 | erot = 0.67280010094551 | epot = -15.6560310009666 | etot = -14.6424332454768 +889000 ekin = 0.341825106158976 | erot = 0.656003407102339 | epot = -15.6402617587166 | etot = -14.6424332454552 +890000 ekin = 0.342328347575176 | erot = 0.63725601316603 | epot = -15.6220176061831 | etot = -14.6424332454419 +891000 ekin = 0.342447730492056 | erot = 0.616590618570594 | epot = -15.601471594502 | etot = -14.6424332454393 +892000 ekin = 0.342214057411724 | erot = 0.593979026506924 | epot = -15.5786263293674 | etot = -14.6424332454488 +893000 ekin = 0.341522004910123 | erot = 0.569344767734232 | epot = -15.5533000181139 | etot = -14.6424332454695 +894000 ekin = 0.340117934117577 | erot = 0.542587519917294 | epot = -15.5251386995343 | etot = -14.6424332454994 +895000 ekin = 0.337605044782497 | erot = 0.51361677898196 | epot = -15.4936550692992 | etot = -14.6424332455348 +896000 ekin = 0.333467462872322 | erot = 0.482390775175684 | epot = -15.4582914836184 | etot = -14.6424332455704 +897000 ekin = 0.327113397522066 | erot = 0.448955709004578 | epot = -15.418502352127 | etot = -14.6424332456003 +898000 ekin = 0.317936017621476 | erot = 0.413480165460528 | epot = -15.3738494287003 | etot = -14.6424332456182 +899000 ekin = 0.305389123797598 | erot = 0.376280077470489 | epot = -15.3241024468861 | etot = -14.642433245618 +900000 ekin = 0.289072881398049 | erot = 0.337830752319602 | epot = -15.2693368793114 | etot = -14.6424332455938 +901000 ekin = 0.268822686263612 | erot = 0.298764046956934 | epot = -15.2100199787618 | etot = -14.6424332455413 +902000 ekin = 0.244791653973738 | erot = 0.259850521116738 | epot = -15.1470754205486 | etot = -14.6424332454581 +903000 ekin = 0.217514571467803 | erot = 0.221968047208507 | epot = -15.0819158640206 | etot = -14.6424332453443 +904000 ekin = 0.187939204416829 | erot = 0.186059692010109 | epot = -15.0164321416307 | etot = -14.6424332452037 +905000 ekin = 0.157410847736455 | erot = 0.153084564881008 | epot = -14.9529286576612 | etot = -14.6424332450437 +906000 ekin = 0.127599356275899 | erot = 0.123965703542346 | epot = -14.8939983046941 | etot = -14.6424332448759 +907000 ekin = 0.100365589134322 | erot = 0.0995389863868474 | epot = -14.8423378202363 | etot = -14.6424332447151 +908000 ekin = 0.077575985596966 | erot = 0.0805066337376087 | epot = -14.800515863912 | etot = -14.6424332445775 +909000 ekin = 0.0608876950043041 | erot = 0.0673982354547353 | epot = -14.7707191749375 | etot = -14.6424332444784 +910000 ekin = 0.0515382922982525 | erot = 0.0605415547693243 | epot = -14.7545130914978 | etot = -14.6424332444302 +911000 ekin = 0.0501789452889699 | erot = 0.0600446989615507 | epot = -14.7526568886895 | etot = -14.642433244439 +912000 ekin = 0.0567846925720978 | erot = 0.065790645022677 | epot = -14.7650085820984 | etot = -14.6424332445036 +913000 ekin = 0.0706603747930292 | erot = 0.0774445361871137 | epot = -14.7905381555968 | etot = -14.6424332446166 +914000 ekin = 0.0905398584091615 | erot = 0.0944735694308371 | epot = -14.8274466726047 | etot = -14.6424332447647 +915000 ekin = 0.114756144628398 | erot = 0.116178630208142 | epot = -14.8733680197681 | etot = -14.6424332449316 +916000 ekin = 0.141447043402251 | erot = 0.141736093139704 | epot = -14.9256163816432 | etot = -14.6424332451012 +917000 ekin = 0.168758535419812 | erot = 0.170247440489189 | epot = -14.9814392211683 | etot = -14.6424332452593 +918000 ekin = 0.195014913439607 | erot = 0.200793639368855 | epot = -15.0382417982036 | etot = -14.6424332453951 +919000 ekin = 0.218837422083647 | erot = 0.232490666336242 | epot = -15.0937613339215 | etot = -14.6424332455016 +920000 ekin = 0.239206641023718 | erot = 0.264542267092076 | epot = -15.1461821536915 | etot = -14.6424332455757 +921000 ekin = 0.255474577148654 | erot = 0.296286050802385 | epot = -15.1941938735684 | etot = -14.6424332456174 +922000 ekin = 0.267338631215765 | erot = 0.327229363205489 | epot = -15.2370012400499 | etot = -14.6424332456286 +923000 ekin = 0.274791412214202 | erot = 0.357072039937939 | epot = -15.2742966977655 | etot = -14.6424332456134 +924000 ekin = 0.278059017516371 | erot = 0.385714059433155 | epot = -15.3062063225259 | etot = -14.6424332455763 +925000 ekin = 0.277537405168372 | erot = 0.41324722009601 | epot = -15.3332178707874 | etot = -14.642433245523 +926000 ekin = 0.273733135238329 | erot = 0.439931173662005 | epot = -15.3560975543592 | etot = -14.6424332454589 +927000 ekin = 0.267211859641524 | erot = 0.466155363882809 | epot = -15.3758004689143 | etot = -14.6424332453899 +928000 ekin = 0.258555847536078 | erot = 0.492389553503158 | epot = -15.3933786463609 | etot = -14.6424332453217 +929000 ekin = 0.248330567891891 | erot = 0.519126582982283 | epot = -15.4098903961336 | etot = -14.6424332452594 +930000 ekin = 0.237059747166165 | erot = 0.546821711632301 | epot = -15.4263147040064 | etot = -14.6424332452079 +931000 ekin = 0.22520814480582 | erot = 0.575833282923993 | epot = -15.4434746729008 | etot = -14.6424332451709 +932000 ekin = 0.213171319365827 | erot = 0.606369490852174 | epot = -15.4619740553694 | etot = -14.6424332451514 +933000 ekin = 0.201271722995889 | erot = 0.63844569037927 | epot = -15.482150658526 | etot = -14.6424332451508 +934000 ekin = 0.189760460110152 | erot = 0.671856006699522 | epot = -15.5040497119791 | etot = -14.6424332451694 +935000 ekin = 0.178823941838377 | erot = 0.706161996587761 | epot = -15.527419183632 | etot = -14.6424332452058 +936000 ekin = 0.168594479114955 | erot = 0.740699865837585 | epot = -15.55172759021 | etot = -14.6424332452575 +937000 ekin = 0.159163635634861 | erot = 0.774606336206385 | epot = -15.5762032171619 | etot = -14.6424332453207 +938000 ekin = 0.150596971914849 | erot = 0.806861786796458 | epot = -15.5998920041019 | etot = -14.6424332453906 +939000 ekin = 0.142948711632359 | erot = 0.836347883526831 | epot = -15.6217298406214 | etot = -14.6424332454622 +940000 ekin = 0.136274889171099 | erot = 0.861915676028948 | epot = -15.64062381073 | etot = -14.6424332455299 +941000 ekin = 0.130643703198872 | erot = 0.882459199120565 | epot = -15.6555361479082 | etot = -14.6424332455888 +942000 ekin = 0.126142088160694 | erot = 0.896989065172162 | epot = -15.6655643989671 | etot = -14.6424332456342 +943000 ekin = 0.122877886110172 | erot = 0.904700444358873 | epot = -15.6700115761318 | etot = -14.6424332456628 +944000 ekin = 0.120977407412063 | erot = 0.905030230236876 | epot = -15.6684408833212 | etot = -14.6424332456723 +945000 ekin = 0.120578563690669 | erot = 0.897699054745604 | epot = -15.6607108640983 | etot = -14.642433245662 +946000 ekin = 0.12182010359348 | erot = 0.882735070928404 | epot = -15.6469884201544 | etot = -14.6424332456325 +947000 ekin = 0.124827761129084 | erot = 0.86047793559626 | epot = -15.6277389423113 | etot = -14.642433245586 +948000 ekin = 0.129698334168674 | erot = 0.831563037037796 | epot = -15.6036946167321 | etot = -14.6424332455257 +949000 ekin = 0.13648285755817 | erot = 0.796887554722047 | epot = -15.5758036577362 | etot = -14.6424332454559 +950000 ekin = 0.14517013893121 | erot = 0.757561255988166 | epot = -15.545164640301 | etot = -14.6424332453816 +951000 ekin = 0.155672002995183 | erot = 0.71484591609363 | epot = -15.5129511643966 | etot = -14.6424332453078 +952000 ekin = 0.167811650836291 | erot = 0.670087833250127 | epot = -15.480332729326 | etot = -14.6424332452396 +953000 ekin = 0.181316579471303 | erot = 0.624648095211848 | epot = -15.4483979198644 | etot = -14.6424332451812 +954000 ekin = 0.195817500701208 | erot = 0.579835080695611 | epot = -15.4180858265331 | etot = -14.6424332451363 +955000 ekin = 0.21085460687672 | erot = 0.536843219768569 | epot = -15.3901310717525 | etot = -14.6424332451072 +956000 ekin = 0.225892299837344 | erot = 0.496701376791255 | epot = -15.3650269217236 | etot = -14.642433245095 +957000 ekin = 0.240343066498587 | erot = 0.460233438093626 | epot = -15.3430097496914 | etot = -14.6424332450992 +958000 ekin = 0.253600493839353 | erot = 0.428032849893872 | epot = -15.324066588851 | etot = -14.6424332451178 +959000 ekin = 0.265080433748287 | erot = 0.400452005458765 | epot = -15.3079656843544 | etot = -14.6424332451473 +960000 ekin = 0.274268068130606 | erot = 0.377606549449485 | epot = -15.2943078627635 | etot = -14.6424332451834 +961000 ekin = 0.280767178003658 | erot = 0.359393861249483 | epot = -15.2825942844742 | etot = -14.642433245221 +962000 ekin = 0.284346484063545 | erot = 0.345524198816493 | epot = -15.2723039281349 | etot = -14.6424332452549 +963000 ekin = 0.28497681608998 | erot = 0.33556223232907 | epot = -15.2629722936994 | etot = -14.6424332452804 +964000 ekin = 0.282852494248157 | erot = 0.328975986496775 | epot = -15.2542617260389 | etot = -14.642433245294 +965000 ekin = 0.278391086615737 | erot = 0.325189577598745 | epot = -15.2460139095084 | etot = -14.6424332452939 +966000 ekin = 0.272207924679743 | erot = 0.323635640150781 | epot = -15.2382768101107 | etot = -14.6424332452802 +967000 ekin = 0.265065367870864 | erot = 0.323803079987444 | epot = -15.2313016931133 | etot = -14.642433245255 +968000 ekin = 0.25780129371415 | erot = 0.325275872290811 | epot = -15.2255104112269 | etot = -14.6424332452219 +969000 ekin = 0.251245661474385 | erot = 0.327759142576306 | epot = -15.2214380492365 | etot = -14.6424332451859 +970000 ekin = 0.246137008993216 | erot = 0.331089781181249 | epot = -15.2196600353262 | etot = -14.6424332451517 +971000 ekin = 0.243051319616145 | erot = 0.33523032566537 | epot = -15.2207148904055 | etot = -14.642433245124 +972000 ekin = 0.242353409638764 | erot = 0.340246678804933 | epot = -15.2250333335501 | etot = -14.6424332451064 +973000 ekin = 0.244176338162503 | erot = 0.346272190710957 | epot = -15.2328817739746 | etot = -14.6424332451011 +974000 ekin = 0.248428661658007 | erot = 0.353462430362089 | epot = -15.2443243371296 | etot = -14.6424332451095 +975000 ekin = 0.254824314802991 | erot = 0.361946299430811 | epot = -15.2592038593653 | etot = -14.6424332451315 +976000 ekin = 0.262926848820441 | erot = 0.371779749930123 | epot = -15.277139843917 | etot = -14.6424332451665 +977000 ekin = 0.272199235330791 | erot = 0.382908123264411 | epot = -15.2975406038079 | etot = -14.6424332452127 +978000 ekin = 0.282052066851645 | erot = 0.395142048097818 | epot = -15.3196273602177 | etot = -14.6424332452682 +979000 ekin = 0.291885751913936 | erot = 0.408150081471835 | epot = -15.3424690787158 | etot = -14.6424332453301 +980000 ekin = 0.301125083789936 | erot = 0.421469125223117 | epot = -15.365027454408 | etot = -14.642433245395 +981000 ekin = 0.309246535917406 | erot = 0.434531423656849 | epot = -15.3862112050333 | etot = -14.642433245459 +982000 ekin = 0.315799497490907 | erot = 0.446704965617073 | epot = -15.4049377086261 | etot = -14.6424332455181 +983000 ekin = 0.320422573221183 | erot = 0.457342632744156 | epot = -15.4201984515336 | etot = -14.6424332455683 +984000 ekin = 0.322855465258642 | erot = 0.465834622599602 | epot = -15.431123333464 | etot = -14.6424332456058 +985000 ekin = 0.322946302475343 | erot = 0.471658590974231 | epot = -15.4370381390774 | etot = -14.6424332456279 +986000 ekin = 0.320653917805922 | erot = 0.474422556590712 | epot = -15.4375097200295 | etot = -14.6424332456328 +987000 ekin = 0.316044627362369 | erot = 0.473896755515841 | epot = -15.4323746284984 | etot = -14.6424332456202 +988000 ekin = 0.309283477268975 | erot = 0.470032116945433 | epot = -15.421748839805 | etot = -14.6424332455906 +989000 ekin = 0.300620522169441 | erot = 0.462964620622199 | epot = -15.4060183883375 | etot = -14.6424332455459 +990000 ekin = 0.290373280691476 | erot = 0.45300626299518 | epot = -15.3858127891754 | etot = -14.6424332454887 +991000 ekin = 0.278906915705959 | erot = 0.440624526219509 | epot = -15.3619646873478 | etot = -14.6424332454224 +992000 ekin = 0.266613826415441 | erot = 0.426413006891514 | epot = -15.3354600786573 | etot = -14.6424332453503 +993000 ekin = 0.253894212446822 | erot = 0.411056197524864 | epot = -15.3073836552479 | etot = -14.6424332452762 +994000 ekin = 0.241138837000364 | erot = 0.395291372388786 | epot = -15.2788634545923 | etot = -14.6424332452032 +995000 ekin = 0.228714768907212 | erot = 0.379870207855612 | epot = -15.2510182218971 | etot = -14.6424332451343 +996000 ekin = 0.2169544174706 | erot = 0.365522282707863 | epot = -15.2249099452504 | etot = -14.642433245072 +997000 ekin = 0.206147766456188 | erot = 0.352922066139109 | epot = -15.2015030776136 | etot = -14.6424332450183 +998000 ekin = 0.196537413157987 | erot = 0.342660495991805 | epot = -15.1816311541246 | etot = -14.6424332449748 +999000 ekin = 0.188315843913178 | erot = 0.335221830006205 | epot = -15.1659709188618 | etot = -14.6424332449424 +1000000 ekin = 0.181624323067817 | erot = 0.330966139649826 | epot = -15.1550237076397 | etot = -14.642433244922 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 29.1595 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29630.171 tau/day, 34294.179 timesteps/s +96.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8549 | 9.7585 | 17.369 | 226.0 | 33.47 +Bond | 0.12382 | 0.38401 | 0.60938 | 32.9 | 1.32 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.9104 | 3.7862 | 4.6404 | 31.7 | 12.98 +Output | 2e-05 | 2.775e-05 | 3.1e-05 | 0.0 | 0.00 +Modify | 0.27411 | 1.1629 | 1.994 | 64.7 | 3.99 +Other | | 14.07 | | | 48.24 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 17.5 ave 33 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 70 +Ave neighs/atom = 7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:29 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index abbd917f05..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.0173888111295073 | erot = 0.0643039804300221 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136619 | erot = 0.0987844033142066 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948556079 | erot = 0.139336571052565 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.04839505571915 | erot = 0.18508629569208 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336920643 | erot = 0.23507130752353 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406440561 | erot = 0.288273694501537 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563085879 | erot = 0.343654369293472 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -9.9021593e-05 -Loop time of 0.141929 on 1 procs for 10000 steps with 10 atoms - -Performance: 60875.649 tau/day, 70457.927 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11467 | 0.11467 | 0.11467 | 0.0 | 80.79 -Bond | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 3.53 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.96 -Output | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.00 -Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 12.61 -Other | | 0.002982 | | | 2.10 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 43 ave 43 max 43 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 43 -Ave neighs/atom = 4.3 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index 78712bf913..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450840756 | erot = 0.0366523356056465 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.017388811129498 | erot = 0.0643039804300254 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136422 | erot = 0.098784403314214 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948555727 | erot = 0.139336571052581 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.0483950557190949 | erot = 0.185086295692111 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336919856 | erot = 0.235071307523583 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406439517 | erot = 0.288273694501617 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563084573 | erot = 0.34365436929359 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -0.00010196899 -Loop time of 0.134536 on 4 procs for 10000 steps with 10 atoms - -Performance: 64220.659 tau/day, 74329.466 timesteps/s -97.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030077 | 0.052212 | 0.093066 | 17.4 | 38.81 -Bond | 0.00061846 | 0.00234 | 0.0039451 | 2.8 | 1.74 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013431 | 0.014091 | 0.014596 | 0.4 | 10.47 -Output | 5.0783e-05 | 5.1141e-05 | 5.1498e-05 | 0.0 | 0.04 -Modify | 0.0011578 | 0.0059478 | 0.010331 | 4.8 | 4.42 -Other | | 0.05989 | | | 44.52 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 17.5 ave 33 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 70 -Ave neighs/atom = 7 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 index 6547def910..72872d431a 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 index a5a09af9f4..d80e7bbc0e 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -1,6 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000..29eaec2dab --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000135 secs + read_data CPU = 0.002118 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 +2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 +3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 +4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832 +5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266 +6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964 +7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 +8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989 +9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 +10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 +11000 ekin = 2.33860420545645 | erot = 2.067780391377 | epot = -23.6589739475584 | etot = -19.2525893507249 +12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928 +13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977 +14000 ekin = 3.08200416316113 | erot = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317 +15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 +16000 ekin = 2.18422481774796 | erot = 2.13029325858584 | epot = -23.0709946755646 | etot = -18.7564765992308 +17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425 +18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222 +19000 ekin = 2.39717301992408 | erot = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239 +20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927 +21000 ekin = 2.97591775854817 | erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278 +22000 ekin = 3.04727168578733 | erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348 +23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 +24000 ekin = 2.64866576787001 | erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796 +25000 ekin = 2.29527970143855 | erot = 2.22049811939069 | epot = -22.6228421013006 | etot = -18.1070642804714 +26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765 +27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690973 | etot = -17.253705973339 +28000 ekin = 2.26500128280479 | erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146 +29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 +30000 ekin = 2.41140146125466 | erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612 +31000 ekin = 2.76447800297261 | erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845 +32000 ekin = 2.08103539953574 | erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775 +33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 +34000 ekin = 2.34180742039869 | erot = 3.10027175201874 | epot = -22.6657421559553 | etot = -17.2236629835378 +35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015 +36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435416 +37000 ekin = 1.57560528527468 | erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794 +38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 +39000 ekin = 2.54765822667968 | erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012 +40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 +41000 ekin = 2.45176361826215 | erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409 +42000 ekin = 2.68254780786499 | erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266 +43000 ekin = 2.39383336858508 | erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664 +44000 ekin = 2.30758870966958 | erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295 +45000 ekin = 1.84308929771583 | erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122 +46000 ekin = 1.98608215049724 | erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725 +47000 ekin = 1.31457586857024 | erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862 +48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978 +49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 +50000 ekin = 2.48248035385828 | erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979 +51000 ekin = 2.73677705777971 | erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091 +52000 ekin = 3.03746109762767 | erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009 +53000 ekin = 2.4689045601064 | erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892 +54000 ekin = 2.48025904071626 | erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222 +55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 +56000 ekin = 2.36225428889468 | erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363 +57000 ekin = 2.5222034650231 | erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187 +58000 ekin = 2.50677816066749 | erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606 +59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935 +60000 ekin = 3.28881699963202 | erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384 +61000 ekin = 2.42749732003947 | erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124 +62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778 +63000 ekin = 3.66818847100113 | erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008 +64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739 +65000 ekin = 3.37797300912952 | erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833 +66000 ekin = 2.90796062513305 | erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497 +67000 ekin = 2.57641483706472 | erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411 +68000 ekin = 2.5516902727465 | erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056 +69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537 +70000 ekin = 3.08406596014674 | erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626 +71000 ekin = 2.55052721315253 | erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621 +72000 ekin = 1.77666138705941 | erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466 +73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163 +74000 ekin = 3.14875320805144 | erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323 +75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 +76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819 +77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 +78000 ekin = 2.48381695181472 | erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295 +79000 ekin = 3.09582217320064 | erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068 +80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819 +81000 ekin = 2.32322780911516 | erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055 +82000 ekin = 1.54779729878415 | erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726 +83000 ekin = 2.24267653112482 | erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498 +84000 ekin = 2.86948852339533 | erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481 +85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708 +86000 ekin = 3.46160079449538 | erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767 +87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468 +88000 ekin = 3.15348314879937 | erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672 +89000 ekin = 3.30271147105659 | erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747 +90000 ekin = 2.42655906518194 | erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798 +91000 ekin = 1.89051217909395 | erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417 +92000 ekin = 2.07833668466679 | erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594 +93000 ekin = 1.94321435585196 | erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866 +94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963 +95000 ekin = 2.10517721407769 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 +96000 ekin = 2.68821593238919 | erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733 +97000 ekin = 1.95061152706206 | erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957 +98000 ekin = 1.98463063611221 | erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192 +99000 ekin = 2.51292852217217 | erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374 +100000 ekin = 1.8757570387949 | erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555 +101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 +102000 ekin = 1.62075182718474 | erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422 +103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637 +104000 ekin = 2.04513709976292 | erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911 +105000 ekin = 1.87027868596139 | erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552 +106000 ekin = 1.71540784443942 | erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242 +107000 ekin = 2.61024905591622 | erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306 +108000 ekin = 2.13751756724178 | erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241 +109000 ekin = 2.24408198608307 | erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657 +110000 ekin = 1.66706562020821 | erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116 +111000 ekin = 2.30463895640872 | erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291 +112000 ekin = 2.63019524472749 | erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417 +113000 ekin = 2.42282638113981 | erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484 +114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353 +115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 +116000 ekin = 1.51705870113214 | erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913 +117000 ekin = 1.70129809180508 | erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779 +118000 ekin = 2.20482827236051 | erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647 +119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 +120000 ekin = 1.76640390552554 | erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787 +121000 ekin = 2.81281157959688 | erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435 +122000 ekin = 3.25156823587966 | erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938 +123000 ekin = 2.87462309654081 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546 +124000 ekin = 2.18213410260632 | erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356 +125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973 +126000 ekin = 2.47747071965844 | erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419 +127000 ekin = 2.42177426273027 | erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341 +128000 ekin = 2.76000040231245 | erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595 +129000 ekin = 2.78355536315491 | erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156 +130000 ekin = 3.26834278926799 | erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536 +131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282 +132000 ekin = 2.61847248883524 | erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891 +133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202 +134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228 +135000 ekin = 2.46650096367446 | erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585 +136000 ekin = 2.32880805911731 | erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351 +137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954 +138000 ekin = 3.30162084678948 | erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625 +139000 ekin = 2.76669064053124 | erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298 +140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249 +141000 ekin = 2.79316289615844 | erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299 +142000 ekin = 3.51694745558129 | erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156 +143000 ekin = 2.58689934548697 | erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285 +144000 ekin = 3.72611917000993 | erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417 +145000 ekin = 3.61191106831147 | erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225 +146000 ekin = 3.85060594912677 | erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952 +147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587 +148000 ekin = 2.47977997895053 | erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669 +149000 ekin = 2.70771685463074 | erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909 +150000 ekin = 2.60726181496431 | erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521 +151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669 +152000 ekin = 2.41210154812787 | erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016 +153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532 +154000 ekin = 2.34622678455546 | erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638 +155000 ekin = 2.08240965570452 | erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656 +156000 ekin = 2.04576145796301 | erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402 +157000 ekin = 2.36459548410747 | erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566 +158000 ekin = 2.16996178916575 | erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155 +159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809 +160000 ekin = 2.19288173853782 | erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286 +161000 ekin = 2.14059248149909 | erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365 +162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931 +163000 ekin = 2.23068698955417 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963 +164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945 +165000 ekin = 2.65171600986478 | erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536 +166000 ekin = 3.27298673277591 | erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108 +167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741 +168000 ekin = 3.14659813654158 | erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999 +169000 ekin = 2.22493755697302 | erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515 +170000 ekin = 2.41921977325643 | erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128 +171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853 +172000 ekin = 2.86894215563086 | erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816 +173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244 +174000 ekin = 2.45887587066864 | erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069 +175000 ekin = 2.84703517745999 | erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212 +176000 ekin = 2.14025231000119 | erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375 +177000 ekin = 2.5795061901144 | erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941 +178000 ekin = 1.83122028490793 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 +179000 ekin = 2.50706581632049 | erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432 +180000 ekin = 1.88211034410738 | erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356 +181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342 +182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394 +183000 ekin = 2.00937540548925 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 +184000 ekin = 2.69285960778353 | erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498 +185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495 +186000 ekin = 3.2083067153638 | erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416 +187000 ekin = 2.672906100919 | erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862 +188000 ekin = 2.89349337388582 | erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597 +189000 ekin = 2.65435973176118 | erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809 +190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569 +191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921 +192000 ekin = 2.27219103053707 | erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086 +193000 ekin = 1.95008147026928 | erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033 +194000 ekin = 2.45477671526091 | erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052 +195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739 +196000 ekin = 2.67423122149492 | erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552 +197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292 +198000 ekin = 2.66945928982616 | erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483 +199000 ekin = 2.53947964790256 | erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676 +200000 ekin = 2.90451062704866 | erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556 +201000 ekin = 2.68927776239674 | erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158 +202000 ekin = 2.2601329351618 | erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706 +203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197 +204000 ekin = 2.11829086582788 | erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397 +205000 ekin = 1.30964171332167 | erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013 +206000 ekin = 1.39940057572522 | erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455 +207000 ekin = 1.8871608804017 | erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549 +208000 ekin = 1.81558541079753 | erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131 +209000 ekin = 2.79588064252181 | erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445 +210000 ekin = 3.17544887511567 | erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109 +211000 ekin = 2.47442327377226 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 +212000 ekin = 2.36672302145397 | erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306 +213000 ekin = 1.91045426241161 | erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341 +214000 ekin = 1.99794025866061 | erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266 +215000 ekin = 1.97741561009525 | erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754 +216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759 +217000 ekin = 2.10000293878932 | erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164 +218000 ekin = 2.34753598782339 | erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288 +219000 ekin = 2.497223564463 | erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859 +220000 ekin = 1.75274593087921 | erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739 +221000 ekin = 1.78874686645809 | erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375 +222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427 +223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079 +224000 ekin = 2.71704451339112 | erot = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601 +225000 ekin = 2.04245190508395 | erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616 +226000 ekin = 2.37968015829255 | erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495 +227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223 +228000 ekin = 2.06833362780412 | erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977 +229000 ekin = 1.78618617304217 | erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874 +230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891 +231000 ekin = 3.15653922952316 | erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278 +232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371 +233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191 +234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 +235000 ekin = 1.95327191686568 | erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429 +236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355 +237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312 +238000 ekin = 2.21076048871751 | erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754 +239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554 +240000 ekin = 3.08961933821573 | erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825 +241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951 +242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902 +243000 ekin = 1.52065138183895 | erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655 +244000 ekin = 1.90352576583831 | erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164 +245000 ekin = 1.96342069667742 | erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535 +246000 ekin = 2.05478829283868 | erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447 +247000 ekin = 1.54618395739204 | erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101 +248000 ekin = 1.83924983769609 | erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665 +249000 ekin = 1.78703007063825 | erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464 +250000 ekin = 1.69317901626952 | erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384 +251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219 +252000 ekin = 2.04357045453396 | erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452 +253000 ekin = 1.63287738205387 | erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966 +254000 ekin = 2.31269246359595 | erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358 +255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952 +256000 ekin = 1.97163698305487 | erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225 +257000 ekin = 2.21091422886157 | erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798 +258000 ekin = 2.0351730783025 | erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518 +259000 ekin = 2.85718947138204 | erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893 +260000 ekin = 2.90387286634678 | erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698 +261000 ekin = 2.76190440948559 | erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015 +262000 ekin = 3.50919242681178 | erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445 +263000 ekin = 3.07696270254058 | erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299 +264000 ekin = 2.26633389925754 | erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836 +265000 ekin = 1.95747124461577 | erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375 +266000 ekin = 2.34517905801099 | erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383 +267000 ekin = 1.74030193361906 | erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413 +268000 ekin = 2.04858677018814 | erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899 +269000 ekin = 1.93146929709294 | erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378 +270000 ekin = 2.19788894271016 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585 +271000 ekin = 2.21923220579694 | erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639 +272000 ekin = 2.54992061853163 | erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317 +273000 ekin = 1.914618407838 | erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498 +274000 ekin = 1.89671513770876 | erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039 +275000 ekin = 1.78930707116537 | erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688 +276000 ekin = 3.37110328153971 | erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883 +277000 ekin = 2.38921825148496 | erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847 +278000 ekin = 2.51997301930638 | erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216 +279000 ekin = 1.88315206280857 | erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466 +280000 ekin = 2.33534713190787 | erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332 +281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531 +282000 ekin = 2.26373977259215 | erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452 +283000 ekin = 2.1783387139443 | erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209 +284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804 +285000 ekin = 3.15634443167765 | erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934 +286000 ekin = 3.84877574957331 | erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956 +287000 ekin = 3.60615742824732 | erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708 +288000 ekin = 3.19613259393802 | erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787 +289000 ekin = 2.45584885114799 | erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329 +290000 ekin = 2.74570408981357 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 +291000 ekin = 2.10295274468233 | erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567 +292000 ekin = 2.36118713930732 | erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573 +293000 ekin = 2.2786196308825 | erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231 +294000 ekin = 2.93315982813019 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399 +295000 ekin = 2.66360761710434 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 +296000 ekin = 2.18767827164471 | erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977 +297000 ekin = 2.15987738107365 | erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756 +298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089 +299000 ekin = 3.19167138064488 | erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384 +300000 ekin = 3.3133572846982 | erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536 +301000 ekin = 2.39061971962408 | erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778 +302000 ekin = 2.954460706029 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 +303000 ekin = 2.44700205353933 | erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546 +304000 ekin = 2.23578509140697 | erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796 +305000 ekin = 2.35505207220215 | erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887 +306000 ekin = 1.91790567526689 | erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359 +307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 +308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959 +309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 +310000 ekin = 2.50879527040005 | erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571 +311000 ekin = 2.31939145866558 | erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683 +312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 +313000 ekin = 1.6465994694839 | erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889 +314000 ekin = 2.2552391830868 | erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152 +315000 ekin = 2.5352734391515 | erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323 +316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 +317000 ekin = 2.11848744585804 | erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077 +318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644 +319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126 +320000 ekin = 2.45681719546631 | erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463 +321000 ekin = 1.85729238455498 | erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836 +322000 ekin = 1.96132292396412 | erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616 +323000 ekin = 1.94437285233567 | erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754 +324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529 +325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 +326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953 +327000 ekin = 3.05627483509655 | erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066 +328000 ekin = 2.73933273476856 | erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523 +329000 ekin = 2.95907896099514 | erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841 +330000 ekin = 2.90795110595274 | erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234 +331000 ekin = 2.27446048340228 | erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863 +332000 ekin = 2.43262938612094 | erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732 +333000 ekin = 2.47357651298171 | erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985 +334000 ekin = 2.38171387374892 | erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162 +335000 ekin = 2.10465470910016 | erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947 +336000 ekin = 2.61374577374183 | erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052 +337000 ekin = 2.72124526751511 | erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833 +338000 ekin = 1.83524121485421 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194 +339000 ekin = 1.54928432997334 | erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446 +340000 ekin = 1.44405714940632 | erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533 +341000 ekin = 1.67447392575555 | erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456 +342000 ekin = 1.9825676117275 | erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976 +343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 +344000 ekin = 1.77905771753907 | erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073 +345000 ekin = 1.5460499615042 | erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264 +346000 ekin = 1.71554664484034 | erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698 +347000 ekin = 1.38672912049481 | erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379 +348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532 +349000 ekin = 1.83066085453602 | erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738 +350000 ekin = 1.83318738252649 | erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026 +351000 ekin = 1.72790505260219 | erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846 +352000 ekin = 2.80786740016944 | erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621 +353000 ekin = 3.5492801472091 | erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659 +354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557 +355000 ekin = 2.06248783371663 | erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155 +356000 ekin = 2.13415426306312 | erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927 +357000 ekin = 2.75897049849731 | erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468 +358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897 +359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571 +360000 ekin = 2.52669169359923 | erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386 +361000 ekin = 2.60424632123629 | erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306 +362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873 +363000 ekin = 2.91069717970492 | erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013 +364000 ekin = 2.2553832868325 | erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152 +365000 ekin = 2.04575884197224 | erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417 +366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161 +367000 ekin = 2.82509630766737 | erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607 +368000 ekin = 2.81542036602322 | erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563 +369000 ekin = 2.30426035796382 | erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251 +370000 ekin = 2.67871033327547 | erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697 +371000 ekin = 2.19281044135007 | erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407 +372000 ekin = 1.77481259468411 | erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357 +373000 ekin = 2.15551547517191 | erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419 +374000 ekin = 2.71938368055486 | erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796 +375000 ekin = 2.42759321485976 | erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464 +376000 ekin = 3.39126830110572 | erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578 +377000 ekin = 3.20966733323472 | erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757 +378000 ekin = 1.56095946168131 | erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941 +379000 ekin = 1.9498568748538 | erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818 +380000 ekin = 2.65820438237073 | erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118 +381000 ekin = 2.97084599252829 | erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671 +382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512 +383000 ekin = 2.03830671072154 | erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684 +384000 ekin = 2.1060608733416 | erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282 +385000 ekin = 1.89114918519107 | erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885 +386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039 +387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287 +388000 ekin = 1.96387084539616 | erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773 +389000 ekin = 2.50801560941705 | erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581 +390000 ekin = 2.03596866068489 | erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009 +391000 ekin = 1.8098591016452 | erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046 +392000 ekin = 2.17725370142733 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 +393000 ekin = 2.14224634181997 | erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792 +394000 ekin = 1.97769550804367 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 +395000 ekin = 2.03687268736298 | erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508 +396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 +397000 ekin = 2.41744222422408 | erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856 +398000 ekin = 3.58905654436294 | erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422 +399000 ekin = 2.65051654249497 | erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279 +400000 ekin = 2.49402752614129 | erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687 +401000 ekin = 2.04176177605462 | erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905 +402000 ekin = 2.44505875861459 | erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404 +403000 ekin = 2.54858079745147 | erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063 +404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 +405000 ekin = 2.47328118101332 | erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393 +406000 ekin = 2.24891173527799 | erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032 +407000 ekin = 2.0107940045037 | erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225 +408000 ekin = 2.59464051790823 | erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364 +409000 ekin = 2.37170880608734 | erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245 +410000 ekin = 1.99754661347185 | erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979 +411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065 +412000 ekin = 1.98214047746227 | erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139 +413000 ekin = 2.39078873487373 | erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599 +414000 ekin = 2.40821090859775 | erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577 +415000 ekin = 2.74601981183015 | erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503 +416000 ekin = 2.08828454200993 | erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244 +417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619 +418000 ekin = 2.42716528853985 | erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363 +419000 ekin = 3.04095103685797 | erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764 +420000 ekin = 2.6360746280152 | erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629 +421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489 +422000 ekin = 2.72457425772367 | erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623 +423000 ekin = 2.11402997037893 | erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147 +424000 ekin = 1.8895880210325 | erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039 +425000 ekin = 2.3595116370971 | erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645 +426000 ekin = 2.23706657164627 | erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562 +427000 ekin = 1.88801598248841 | erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666 +428000 ekin = 1.92849031333042 | erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223 +429000 ekin = 1.70536802258415 | erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572 +430000 ekin = 2.30226095973205 | erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527 +431000 ekin = 2.45988288454318 | erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583 +432000 ekin = 2.80869332724974 | erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454 +433000 ekin = 2.21130556188282 | erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266 +434000 ekin = 2.60574953870752 | erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923 +435000 ekin = 2.30377529593091 | erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997 +436000 ekin = 2.42707603554825 | erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522 +437000 ekin = 1.65090540276074 | erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944 +438000 ekin = 1.56145302974407 | erot = 2.60950810563796 | epot = -23.1303770792278 | etot = -18.9594159438458 +439000 ekin = 2.30955439722234 | erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163 +440000 ekin = 2.53037674867674 | erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005 +441000 ekin = 2.80107707952534 | erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011 +442000 ekin = 2.92536323090713 | erot = 2.88384500930017 | epot = -23.1123001627208 | etot = -17.3030919225135 +443000 ekin = 1.96543935969482 | erot = 1.753449631552 | epot = -23.0380529084377 | etot = -19.3191639171909 +444000 ekin = 2.00309477401363 | erot = 2.23897509587739 | epot = -22.9472103119533 | etot = -18.7051404420623 +445000 ekin = 2.20302071819722 | erot = 2.06928381371828 | epot = -22.7775434364172 | etot = -18.5052389045017 +446000 ekin = 2.43487889302299 | erot = 2.37751556007798 | epot = -22.6838190597697 | etot = -17.8714246066687 +447000 ekin = 2.2620819636031 | erot = 2.41400188145197 | epot = -22.7082516636546 | etot = -18.0321678185995 +448000 ekin = 2.16184472791984 | erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637 +449000 ekin = 2.21107967973114 | erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974 +450000 ekin = 2.74677740004439 | erot = 1.97222921372039 | epot = -22.860755926716 | etot = -18.1417493129513 +451000 ekin = 2.2050889378155 | erot = 2.13042736119389 | epot = -22.8862608894796 | etot = -18.5507445904702 +452000 ekin = 2.52760608607095 | erot = 2.34006815636601 | epot = -22.9138111972133 | etot = -18.0461369547763 +453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962926 +454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759 +455000 ekin = 2.04195793930991 | erot = 2.79639043747681 | epot = -22.6032980500354 | etot = -17.7649496732487 +456000 ekin = 2.00799933710202 | erot = 2.53653815407518 | epot = -22.4355596266522 | etot = -17.891022135475 +457000 ekin = 2.60426208759883 | erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847 +458000 ekin = 2.01368468059037 | erot = 1.9961381624531 | epot = -22.2549400327205 | etot = -18.2451171896771 +459000 ekin = 1.73688781588865 | erot = 2.48572034306896 | epot = -22.2282088298767 | etot = -18.0056006709191 +460000 ekin = 1.91682575775988 | erot = 2.08308677023944 | epot = -22.2211874714416 | etot = -18.2212749434423 +461000 ekin = 1.54933673126938 | erot = 1.29454502815255 | epot = -22.1945151049368 | etot = -19.3506333455148 +462000 ekin = 2.44160489340629 | erot = 1.34721473707676 | epot = -22.284671307697 | etot = -18.495851677214 +463000 ekin = 2.63165365707667 | erot = 2.08143760128039 | epot = -22.4004513395625 | etot = -17.6873600812055 +464000 ekin = 2.67929276186416 | erot = 3.72563793061087 | epot = -22.5200042545289 | etot = -16.1150735620538 +465000 ekin = 1.94880111369479 | erot = 2.23148844819348 | epot = -22.685554296329 | etot = -18.5052647344407 +466000 ekin = 2.13853049638891 | erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311046 +467000 ekin = 2.46452767169615 | erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050896 +468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810618 +469000 ekin = 2.498810820967 | erot = 2.6361546272592 | epot = -23.0547833968841 | etot = -17.9198179486579 +470000 ekin = 2.91491361681313 | erot = 3.19115611298998 | epot = -23.0448741101699 | etot = -16.9388043803668 +471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468 +472000 ekin = 2.18486807923518 | erot = 2.00687069908099 | epot = -22.9563182572702 | etot = -18.764579478954 +473000 ekin = 2.36185345820899 | erot = 2.86259041401023 | epot = -22.9161024426125 | etot = -17.6916585703933 +474000 ekin = 2.17077693495272 | erot = 2.59376596740919 | epot = -22.7894018760352 | etot = -18.0248589736733 +475000 ekin = 2.37844153079293 | erot = 2.01112751381907 | epot = -22.6793191497969 | etot = -18.2897501051849 +476000 ekin = 2.0876367643964 | erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566 +477000 ekin = 2.52249432714936 | erot = 3.55251934739867 | epot = -22.6424099194916 | etot = -16.5673962449436 +478000 ekin = 2.40424947791157 | erot = 2.7323911725861 | epot = -22.544776325228 | etot = -17.4081356747303 +479000 ekin = 1.27637524434413 | erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745 +480000 ekin = 1.81374950293817 | erot = 2.14389317135939 | epot = -22.4678405170784 | etot = -18.5101978427809 +481000 ekin = 2.39496774186199 | erot = 3.18299441824521 | epot = -22.4930736763177 | etot = -16.9151115162105 +482000 ekin = 3.21051763720184 | erot = 2.40962326270833 | epot = -22.4479376181304 | etot = -16.8277967182202 +483000 ekin = 3.06081116762377 | erot = 2.49856996934407 | epot = -22.4288948733283 | etot = -16.8695137363604 +484000 ekin = 2.7452293328759 | erot = 2.53012629993099 | epot = -22.483756332919 | etot = -17.2084007001121 +485000 ekin = 3.33103095180521 | erot = 2.42091818181918 | epot = -22.4922555047182 | etot = -16.7403063710938 +486000 ekin = 1.99323479363108 | erot = 1.76127718142275 | epot = -22.5432098594131 | etot = -18.7886978843593 +487000 ekin = 2.64825718911654 | erot = 2.50204426232017 | epot = -22.6407366935241 | etot = -17.4904352420874 +488000 ekin = 1.76385891719471 | erot = 2.64266555173498 | epot = -22.6990728058786 | etot = -18.2925483369489 +489000 ekin = 2.10357630534276 | erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332 +490000 ekin = 2.33515649128314 | erot = 2.32995416999058 | epot = -22.7920703811403 | etot = -18.1269597198666 +491000 ekin = 2.48752587426647 | erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668 +492000 ekin = 3.29820665204489 | erot = 2.18682924183924 | epot = -22.7674519489923 | etot = -17.2824160551082 +493000 ekin = 3.40238156707506 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047452 +494000 ekin = 3.59348050162499 | erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035 +495000 ekin = 2.52030309238562 | erot = 2.16229430067423 | epot = -22.6973031832711 | etot = -18.0147057902113 +496000 ekin = 1.96100991422337 | erot = 3.58581695215166 | epot = -22.7342002900882 | etot = -17.1873734237132 +497000 ekin = 2.2228647925968 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095048 +498000 ekin = 1.71033952564695 | erot = 2.41331591511584 | epot = -22.7131621100867 | etot = -18.589506669324 +499000 ekin = 2.41919864300729 | erot = 2.82349519531821 | epot = -22.7304918052927 | etot = -17.4877979669672 +500000 ekin = 2.76271068346558 | erot = 2.22796445937143 | epot = -22.810945568044 | etot = -17.820270425207 +501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957 +502000 ekin = 2.96175345860856 | erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206 +503000 ekin = 2.51126831088417 | erot = 2.88572311841927 | epot = -22.8673362278446 | etot = -17.4703447985412 +504000 ekin = 2.84611165351303 | erot = 2.67626783872459 | epot = -22.784891957601 | etot = -17.2625124653634 +505000 ekin = 2.96124584448914 | erot = 2.59100575301934 | epot = -22.8251284225258 | etot = -17.2728768250174 +506000 ekin = 2.19858217910528 | erot = 1.97142936872076 | epot = -22.8530995461462 | etot = -18.6830879983201 +507000 ekin = 2.27398115142402 | erot = 2.68837996151517 | epot = -22.8141163798141 | etot = -17.8517552668749 +508000 ekin = 2.64439339973837 | erot = 2.04756467869449 | epot = -22.8146247157345 | etot = -18.1226666373017 +509000 ekin = 2.96023637315629 | erot = 2.90549934754532 | epot = -22.8719625385967 | etot = -17.0062268178951 +510000 ekin = 2.26067558634546 | erot = 2.80864918519521 | epot = -22.9774448292236 | etot = -17.9081200576829 +511000 ekin = 2.88512738978599 | erot = 2.15263877534437 | epot = -23.086672848248 | etot = -18.0489066831176 +512000 ekin = 2.17783748155516 | erot = 2.31389139764186 | epot = -23.1520181882638 | etot = -18.6602893090668 +513000 ekin = 1.69717952556151 | erot = 2.88265468656805 | epot = -23.1640284548407 | etot = -18.5841942427111 +514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 +515000 ekin = 2.00525337522086 | erot = 1.80102864435032 | epot = -23.1548763180746 | etot = -19.3485942985034 +516000 ekin = 3.04706172157038 | erot = 1.54171785431326 | epot = -23.1202751246552 | etot = -18.5314955487716 +517000 ekin = 2.47323892251936 | erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378 +518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.4691075989491 +519000 ekin = 1.59255614728459 | erot = 1.63520468579907 | epot = -22.9787913166931 | etot = -19.7510304836094 +520000 ekin = 2.17210761761845 | erot = 1.8975366735392 | epot = -22.9877149955356 | etot = -18.918070704378 +521000 ekin = 1.98466680078867 | erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171 +522000 ekin = 2.72098469914434 | erot = 2.19565658619456 | epot = -23.1001210576502 | etot = -18.1834797723113 +523000 ekin = 2.26033454380754 | erot = 1.67112114369622 | epot = -23.1475509854345 | etot = -19.2160952979307 +524000 ekin = 2.34603831546138 | erot = 2.1054661011949 | epot = -23.1746761633773 | etot = -18.723171746721 +525000 ekin = 2.13671314300235 | erot = 2.07172081705863 | epot = -23.241177743004 | etot = -19.032743782943 +526000 ekin = 2.50849953901566 | erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372 +527000 ekin = 3.04322527932213 | erot = 1.8128057083239 | epot = -23.3977373118239 | etot = -18.5417063241779 +528000 ekin = 2.572303182379 | erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511 +529000 ekin = 2.39361269633634 | erot = 1.91637577362227 | epot = -23.3966015599491 | etot = -19.0866130899905 +530000 ekin = 3.3562937907424 | erot = 3.41683815876463 | epot = -23.2977853851852 | etot = -16.5246534356781 +531000 ekin = 2.52741741752381 | erot = 2.34075342407645 | epot = -23.1721175623278 | etot = -18.3039467207275 +532000 ekin = 2.78397051305127 | erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374479 +533000 ekin = 2.27408274334042 | erot = 2.01427501035043 | epot = -23.2885684059727 | etot = -19.0002106522818 +534000 ekin = 2.54998010491125 | erot = 2.0164545364507 | epot = -23.340767920006 | etot = -18.7743332786441 +535000 ekin = 2.49595662250557 | erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457 +536000 ekin = 2.47717157546008 | erot = 1.92116873587364 | epot = -23.3847675210095 | etot = -18.9864272096758 +537000 ekin = 1.75235621440219 | erot = 2.11852052216092 | epot = -23.4590860280326 | etot = -19.5882092914695 +538000 ekin = 2.19317209186629 | erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597 +539000 ekin = 2.16135327665114 | erot = 2.25935011393788 | epot = -23.5718250119029 | etot = -19.1511216213139 +540000 ekin = 2.35701554620647 | erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610054 +541000 ekin = 2.61451212811978 | erot = 2.52550284426682 | epot = -23.5334576350385 | etot = -18.3934426626519 +542000 ekin = 2.78909215024063 | erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486 +543000 ekin = 2.77024528778678 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 +544000 ekin = 2.15807529188369 | erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084 +545000 ekin = 1.72860204886329 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 +546000 ekin = 2.38494138419348 | erot = 1.87772638427254 | epot = -23.4950389557033 | etot = -19.2323711872372 +547000 ekin = 2.44871634556835 | erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815 +548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 +549000 ekin = 2.57958168249614 | erot = 2.04930779813674 | epot = -23.5565149978683 | etot = -18.9276255172355 +550000 ekin = 1.9793136647427 | erot = 1.85207468704394 | epot = -23.5614067919063 | etot = -19.7300184401196 +551000 ekin = 2.4121774327081 | erot = 2.0348936886299 | epot = -23.5115216908382 | etot = -19.0644505695002 +552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507391 +553000 ekin = 1.76359346131444 | erot = 2.63019210822711 | epot = -23.1435570943958 | etot = -18.7497715248542 +554000 ekin = 2.29840754300073 | erot = 2.34424452982823 | epot = -23.1114395278817 | etot = -18.4687874550527 +555000 ekin = 3.29672420152566 | erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083825 +556000 ekin = 2.92076699655596 | erot = 2.59602967895818 | epot = -23.0268314200472 | etot = -17.5100347445331 +557000 ekin = 2.90322014804994 | erot = 3.16052668894921 | epot = -23.0146480567181 | etot = -16.950901219719 +558000 ekin = 2.78018761002222 | erot = 2.59826947006759 | epot = -22.7877399275349 | etot = -17.4092828474451 +559000 ekin = 2.48661596771862 | erot = 3.22596665511856 | epot = -22.8226574327834 | etot = -17.1100748099462 +560000 ekin = 2.34942852601698 | erot = 2.32773162877396 | epot = -22.8255608134696 | etot = -18.1484006586786 +561000 ekin = 2.0520192544917 | erot = 2.90306975046936 | epot = -22.8488516051139 | etot = -17.8937626001529 +562000 ekin = 2.18821919117372 | erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183 +563000 ekin = 3.11505518852414 | erot = 2.28057725990564 | epot = -22.791430640287 | etot = -17.3957981918572 +564000 ekin = 2.45343120006931 | erot = 2.36321638506708 | epot = -22.75807077839 | etot = -17.9414231932536 +565000 ekin = 2.77835835502221 | erot = 2.07073547186409 | epot = -22.7486053888412 | etot = -17.8995115619549 +566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505166 | etot = -18.0878862294486 +567000 ekin = 2.71233133108494 | erot = 2.01281091173405 | epot = -22.8839744455115 | etot = -18.1588322026925 +568000 ekin = 3.12450796157708 | erot = 1.93520150351061 | epot = -22.9625972279254 | etot = -17.9028877628377 +569000 ekin = 3.72714267701977 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.1886502068649 +570000 ekin = 2.68808623045676 | erot = 2.36042122391805 | epot = -22.998959026692 | etot = -17.9504515723172 +571000 ekin = 1.97223467321356 | erot = 2.85558181274648 | epot = -22.9369001315648 | etot = -18.1090836456047 +572000 ekin = 2.4182049732123 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846182 +573000 ekin = 1.76702714285012 | erot = 2.31739567602694 | epot = -22.9768902017483 | etot = -18.8924673828712 +574000 ekin = 2.08740259214111 | erot = 2.59288012722136 | epot = -23.0518321557917 | etot = -18.3715494364293 +575000 ekin = 2.34020490338786 | erot = 2.78500973557001 | epot = -23.106579446946 | etot = -17.9813648079881 +576000 ekin = 2.15506609467459 | erot = 3.3045287538029 | epot = -23.1521162771299 | etot = -17.6925214286524 +577000 ekin = 2.45698150895878 | erot = 2.31876672704204 | epot = -23.1781917242715 | etot = -18.4024434882707 +578000 ekin = 2.59353106592521 | erot = 2.33790294336519 | epot = -23.2101395643707 | etot = -18.2787055550803 +579000 ekin = 2.58102015460712 | erot = 1.71748063175117 | epot = -23.1865014452815 | etot = -18.8880006589232 +580000 ekin = 2.30361750578347 | erot = 2.87410564379621 | epot = -23.2045008793077 | etot = -18.026777729728 +581000 ekin = 2.45915247103344 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 +582000 ekin = 2.33801590725494 | erot = 3.19256035650617 | epot = -23.2501410058056 | etot = -17.7195647420445 +583000 ekin = 1.95982078382855 | erot = 2.81944051586213 | epot = -23.4085593869414 | etot = -18.6292980872508 +584000 ekin = 2.00358327245437 | erot = 1.7126727026301 | epot = -23.4960310960901 | etot = -19.7797751210056 +585000 ekin = 2.28859150562676 | erot = 2.06309046911262 | epot = -23.5306230166998 | etot = -19.1789410419604 +586000 ekin = 2.21858454582016 | erot = 1.97776854350186 | epot = -23.4873397268816 | etot = -19.2909866375596 +587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242702 +588000 ekin = 3.49447328534893 | erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622 +589000 ekin = 2.66144502802388 | erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607 +590000 ekin = 1.52141257336428 | erot = 2.09874614600563 | epot = -23.1290158071881 | etot = -19.5088570878182 +591000 ekin = 1.82897193042274 | erot = 1.75592223095374 | epot = -23.0622736076073 | etot = -19.4773794462309 +592000 ekin = 2.49491276892191 | erot = 2.5482988197852 | epot = -23.054885494985 | etot = -18.0116739062779 +593000 ekin = 2.36845716276159 | erot = 1.78503341410575 | epot = -23.005264310194 | etot = -18.8517737333267 +594000 ekin = 2.07907010887474 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 +595000 ekin = 2.62736231723874 | erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512 +596000 ekin = 2.58985967531625 | erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155 +597000 ekin = 3.02540042664856 | erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746 +598000 ekin = 3.44397104083287 | erot = 2.8605790839857 | epot = -23.0035411551228 | etot = -16.6989910303042 +599000 ekin = 2.13932500926498 | erot = 3.49187029024979 | epot = -22.9657391359988 | etot = -17.334543836484 +600000 ekin = 2.19758597945326 | erot = 2.49610822362376 | epot = -22.9452235009931 | etot = -18.2515292979161 +601000 ekin = 2.80918982916752 | erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513 +602000 ekin = 2.30031523379463 | erot = 2.40907304500534 | epot = -22.8523950981499 | etot = -18.1430068193499 +603000 ekin = 1.91335501396421 | erot = 1.99518053980753 | epot = -22.7884152302358 | etot = -18.879879676464 +604000 ekin = 2.5976715095492 | erot = 3.14351403383687 | epot = -22.7430641975849 | etot = -17.0018786541988 +605000 ekin = 2.63203298717972 | erot = 2.07906613894389 | epot = -22.7307949909783 | etot = -18.0196958648547 +606000 ekin = 2.94678399289781 | erot = 2.03982213630799 | epot = -22.6555302524726 | etot = -17.6689241232668 +607000 ekin = 2.85272606479019 | erot = 2.36693467257681 | epot = -22.6318548820144 | etot = -17.4121941446474 +608000 ekin = 3.6642968125636 | erot = 2.46706737589234 | epot = -22.5724662590778 | etot = -16.4411020706219 +609000 ekin = 2.69343886620625 | erot = 2.25873504143679 | epot = -22.6007364465805 | etot = -17.6485625389374 +610000 ekin = 2.99904616523658 | erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154 +611000 ekin = 3.86832985948944 | erot = 2.12096644577641 | epot = -22.5702925425382 | etot = -16.5809962372724 +612000 ekin = 2.88515301824618 | erot = 2.45910554524357 | epot = -22.4848584522585 | etot = -17.1405998887688 +613000 ekin = 2.9367425327116 | erot = 2.14436169371533 | epot = -22.465526703267 | etot = -17.3844224768401 +614000 ekin = 2.79116462876301 | erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038 +615000 ekin = 2.29338048298908 | erot = 2.38828872470982 | epot = -22.6082782403584 | etot = -17.9266090326595 +616000 ekin = 1.78195169789474 | erot = 2.45334803626968 | epot = -22.6887534547644 | etot = -18.4534537206 +617000 ekin = 2.57505808534158 | erot = 2.55345758187858 | epot = -22.701463839496 | etot = -17.5729481722758 +618000 ekin = 2.29561379442387 | erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272 +619000 ekin = 1.94323313590202 | erot = 2.00964911157699 | epot = -22.56819110474 | etot = -18.6153088572609 +620000 ekin = 2.92263589097657 | erot = 2.15657756066215 | epot = -22.6264664894927 | etot = -17.547253037854 +621000 ekin = 2.90437881656455 | erot = 1.70649555848315 | epot = -22.665419447573 | etot = -18.0545450725253 +622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 +623000 ekin = 1.98348786592096 | erot = 3.08484972830227 | epot = -22.6234743341759 | etot = -17.5551367399527 +624000 ekin = 2.08463083558977 | erot = 2.64004606903047 | epot = -22.6266529328942 | etot = -17.901976028274 +625000 ekin = 2.52963490334089 | erot = 2.37033264022622 | epot = -22.6750436783156 | etot = -17.7750761347485 +626000 ekin = 2.73147680333726 | erot = 2.07051651598004 | epot = -22.7272383647964 | etot = -17.9252450454791 +627000 ekin = 2.23447399123207 | erot = 2.35288557052269 | epot = -22.7136740507756 | etot = -18.1263144890208 +628000 ekin = 2.28933754695897 | erot = 2.29676268895054 | epot = -22.6176528573237 | etot = -18.0315526214142 +629000 ekin = 2.5355466362136 | erot = 1.92082543033528 | epot = -22.5693331526924 | etot = -18.1129610861435 +630000 ekin = 3.11700824717166 | erot = 2.51611049765935 | epot = -22.5144695759915 | etot = -16.8813508311605 +631000 ekin = 2.38844807455604 | erot = 3.31601650504458 | epot = -22.5190998334878 | etot = -16.8146352538871 +632000 ekin = 2.59939587493746 | erot = 2.51496212358955 | epot = -22.4711049664696 | etot = -17.3567469679426 +633000 ekin = 2.45338619933597 | erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863 +634000 ekin = 2.23819111967047 | erot = 1.98305652730466 | epot = -22.3433365860708 | etot = -18.1220889390957 +635000 ekin = 2.22438000857702 | erot = 1.95893208021227 | epot = -22.2877959440852 | etot = -18.1044838552959 +636000 ekin = 2.26938644192167 | erot = 2.77816773779856 | epot = -22.304696935737 | etot = -17.2571427560168 +637000 ekin = 1.97799147515645 | erot = 2.59610837639352 | epot = -22.3353238115758 | etot = -17.7612239600258 +638000 ekin = 2.54901279963355 | erot = 3.14232301833368 | epot = -22.3113570318407 | etot = -16.6200212138734 +639000 ekin = 2.38194254982011 | erot = 2.49468098011844 | epot = -22.2696251856514 | etot = -17.3930016557128 +640000 ekin = 2.07438054408915 | erot = 2.20336226777045 | epot = -22.1673693230788 | etot = -17.8896265112192 +641000 ekin = 2.49150296422893 | erot = 3.53882164550033 | epot = -22.047323387435 | etot = -16.0169987777057 +642000 ekin = 3.37964058409635 | erot = 2.18458831029801 | epot = -21.9324522713976 | etot = -16.3682233770032 +643000 ekin = 2.80862431007863 | erot = 2.40815089193716 | epot = -21.8726014240441 | etot = -16.6558262220283 +644000 ekin = 2.952235016065 | erot = 1.92776262379328 | epot = -21.826057423183 | etot = -16.9460597833247 +645000 ekin = 4.10488984334312 | erot = 1.89062109330214 | epot = -21.7981661301139 | etot = -15.8026551934687 +646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720377 +647000 ekin = 2.52267281239589 | erot = 2.19481558810105 | epot = -21.7438885460027 | etot = -17.0264001455058 +648000 ekin = 2.99344241657584 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 +649000 ekin = 2.55027365085816 | erot = 3.20350991793738 | epot = -21.7192481424448 | etot = -15.9654645736493 +650000 ekin = 3.75163896052813 | erot = 2.44189212282279 | epot = -21.6756681314987 | etot = -15.4821370481478 +651000 ekin = 3.29740056237165 | erot = 2.36780448747275 | epot = -21.5372361691658 | etot = -15.8720311193214 +652000 ekin = 2.54645886055823 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733132 +653000 ekin = 2.88682688109756 | erot = 2.53633970608342 | epot = -21.4696471597398 | etot = -16.0464805725588 +654000 ekin = 2.28614085804932 | erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569978 +655000 ekin = 2.20709609517087 | erot = 2.10729950549551 | epot = -21.5349466292622 | etot = -17.2205510285959 +656000 ekin = 2.40310876229413 | erot = 2.09663823500903 | epot = -21.5631924595209 | etot = -17.0634454622178 +657000 ekin = 2.7886551346751 | erot = 2.19608839827219 | epot = -21.794507747247 | etot = -16.8097642142998 +658000 ekin = 3.1025713807162 | erot = 2.59154293692773 | epot = -21.96675599421 | etot = -16.2726416765661 +659000 ekin = 2.88891106020275 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 +660000 ekin = 2.90074521854052 | erot = 1.62850743298554 | epot = -22.1003034196589 | etot = -17.5710507681328 +661000 ekin = 3.26666543815737 | erot = 1.86223225384175 | epot = -22.202664217118 | etot = -17.0737665251189 +662000 ekin = 3.1558491019044 | erot = 2.16868634291728 | epot = -22.3049478747805 | etot = -16.9804124299588 +663000 ekin = 1.94349853674083 | erot = 2.45687952722591 | epot = -22.3908978754178 | etot = -17.990519811451 +664000 ekin = 1.45445820960401 | erot = 1.37641815749115 | epot = -22.5088813854798 | etot = -19.6780050183846 +665000 ekin = 1.57568561901953 | erot = 2.30379312359823 | epot = -22.5957949572927 | etot = -18.7163162146749 +666000 ekin = 2.46162449261636 | erot = 1.76978614573263 | epot = -22.7431602236664 | etot = -18.5117495853174 +667000 ekin = 2.82410423268351 | erot = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546194 +668000 ekin = 2.73717686116191 | erot = 3.18779777915035 | epot = -23.0188768131827 | etot = -17.0939021728704 +669000 ekin = 3.41035672635339 | erot = 2.45479601777612 | epot = -23.0718232403886 | etot = -17.2066704962591 +670000 ekin = 2.54649164859505 | erot = 1.99520979169172 | epot = -23.0246775830826 | etot = -18.4829761427959 +671000 ekin = 2.3802025684166 | erot = 3.00742736998541 | epot = -23.0023479116088 | etot = -17.6147179732068 +672000 ekin = 3.0126952152146 | erot = 2.55297219144565 | epot = -22.9947723733502 | etot = -17.4291049666899 +673000 ekin = 3.39486270740071 | erot = 2.3808700262033 | epot = -22.9033457919095 | etot = -17.1276130583054 +674000 ekin = 3.13698489626099 | erot = 2.10609113054063 | epot = -22.8089270617647 | etot = -17.5658510349631 +675000 ekin = 2.32294130821675 | erot = 1.5285851482073 | epot = -22.6840603385672 | etot = -18.8325338821432 +676000 ekin = 2.43564726401376 | erot = 2.26860623636408 | epot = -22.6133446272028 | etot = -17.909091126825 +677000 ekin = 2.75162757613842 | erot = 1.94219014743457 | epot = -22.7039380847023 | etot = -18.0101203611293 +678000 ekin = 2.86321973687601 | erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399553 +679000 ekin = 2.35079208772869 | erot = 2.70386328048641 | epot = -22.7977445343495 | etot = -17.7430891661344 +680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788 +681000 ekin = 1.91581136662333 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911664 +682000 ekin = 2.10466427353705 | erot = 2.69470735868807 | epot = -22.6959043279182 | etot = -17.896532695693 +683000 ekin = 2.34504535409021 | erot = 2.11592035700791 | epot = -22.5718670441909 | etot = -18.1109013330928 +684000 ekin = 2.87198876498958 | erot = 2.65732173958706 | epot = -22.4986977268025 | etot = -16.9693872222258 +685000 ekin = 3.03375238110975 | erot = 2.18190577381518 | epot = -22.4634189289575 | etot = -17.2477607740326 +686000 ekin = 2.46248931777656 | erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801 +687000 ekin = 2.74662486817896 | erot = 1.79609152562411 | epot = -22.3360381567114 | etot = -17.7933217629083 +688000 ekin = 1.81703718003042 | erot = 2.06511603415635 | epot = -22.3083758541198 | etot = -18.426222639933 +689000 ekin = 2.84202633430564 | erot = 1.92033962884777 | epot = -22.3752571185822 | etot = -17.6128911554288 +690000 ekin = 2.07525448405017 | erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969 +691000 ekin = 2.12558517800138 | erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246 +692000 ekin = 2.86720433292881 | erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669873 +693000 ekin = 2.30143055084864 | erot = 2.52290946383361 | epot = -22.2859681228792 | etot = -17.4616281081969 +694000 ekin = 2.88400701080875 | erot = 2.34320802755437 | epot = -22.206318584282 | etot = -16.9791035459189 +695000 ekin = 2.93184722112895 | erot = 2.22933507376834 | epot = -22.2348177906806 | etot = -17.0736354957833 +696000 ekin = 2.63173546326796 | erot = 2.34275369570833 | epot = -22.274597219839 | etot = -17.3001080608627 +697000 ekin = 1.87084079501972 | erot = 1.78050094908734 | epot = -22.2730387150935 | etot = -18.6216969709865 +698000 ekin = 2.19791428580687 | erot = 2.82883581756349 | epot = -22.2819378523405 | etot = -17.2551877489701 +699000 ekin = 2.34279295545267 | erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592 +700000 ekin = 2.576803119019 | erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139 +701000 ekin = 2.9943865807539 | erot = 1.89982533986206 | epot = -22.2191193266439 | etot = -17.324907406028 +702000 ekin = 2.68548464757459 | erot = 2.65050744453208 | epot = -22.2547415922757 | etot = -16.918749500169 +703000 ekin = 2.01996957402024 | erot = 2.04032822241737 | epot = -22.3253693056515 | etot = -18.2650715092139 +704000 ekin = 1.58871069317829 | erot = 1.64014270467762 | epot = -22.3617232281452 | etot = -19.1328698302893 +705000 ekin = 2.3089415754982 | erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042 +706000 ekin = 2.61729186445574 | erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443 +707000 ekin = 2.60797107906866 | erot = 2.31455039977396 | epot = -22.7102471053997 | etot = -17.7877256265571 +708000 ekin = 1.81633850341999 | erot = 2.3482257566942 | epot = -22.841408787855 | etot = -18.6768445277408 +709000 ekin = 1.83541322105378 | erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604878 +710000 ekin = 2.2142058326246 | erot = 1.92378721690473 | epot = -23.1433453130909 | etot = -19.0053522635615 +711000 ekin = 2.06744054454467 | erot = 2.3981170935319 | epot = -23.1532717948855 | etot = -18.687714156809 +712000 ekin = 2.1727947270635 | erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911 +713000 ekin = 2.87118830138474 | erot = 1.54943993787555 | epot = -22.8430575230906 | etot = -18.4224292838303 +714000 ekin = 2.0107946674397 | erot = 1.87510988392751 | epot = -22.9212969433221 | etot = -19.0353923919549 +715000 ekin = 2.4992182958927 | erot = 1.91934008289236 | epot = -22.9679126658062 | etot = -18.5493542870211 +716000 ekin = 2.94666510633353 | erot = 2.18714442405523 | epot = -23.033997097429 | etot = -17.9001875670402 +717000 ekin = 3.07404079722085 | erot = 2.46628262765133 | epot = -23.1869721551174 | etot = -17.6466487302452 +718000 ekin = 3.47060078371109 | erot = 2.28206620506093 | epot = -23.2524492340768 | etot = -17.4997822453048 +719000 ekin = 4.08343792096552 | erot = 3.10429377075217 | epot = -23.2448292181926 | etot = -16.0570975264749 +720000 ekin = 2.52774819763971 | erot = 1.92867508904585 | epot = -23.1435084559682 | etot = -18.6870851692826 +721000 ekin = 2.58294244811584 | erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691 +722000 ekin = 1.9445888545086 | erot = 2.32008660802523 | epot = -22.9811929404572 | etot = -18.7165174779234 +723000 ekin = 2.41998340576259 | erot = 2.12369728979369 | epot = -23.0570939793876 | etot = -18.5134132838314 +724000 ekin = 1.90406371300861 | erot = 1.97533505769876 | epot = -23.1267629042383 | etot = -19.247364133531 +725000 ekin = 2.14287056473422 | erot = 2.79289687450022 | epot = -23.1695632046138 | etot = -18.2337957653794 +726000 ekin = 2.26423317099721 | erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472 +727000 ekin = 1.69816397656716 | erot = 2.64011919415556 | epot = -23.298837689321 | etot = -18.9605545185982 +728000 ekin = 2.23000862561934 | erot = 3.58521470578671 | epot = -23.3528245832467 | etot = -17.5376012518407 +729000 ekin = 2.70076566380343 | erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686 +730000 ekin = 2.54818673802759 | erot = 2.77394958410256 | epot = -23.3988686964744 | etot = -18.0767323743443 +731000 ekin = 2.69782550956093 | erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974 +732000 ekin = 2.79613002753752 | erot = 1.87867430486715 | epot = -23.4885161441653 | etot = -18.8137118117607 +733000 ekin = 2.20346728125046 | erot = 2.64365594749975 | epot = -23.5261309431819 | etot = -18.6790077144317 +734000 ekin = 1.69780111261443 | erot = 2.30917909560787 | epot = -23.5188046470475 | etot = -19.5118244388252 +735000 ekin = 2.18402736165936 | erot = 2.72051620230871 | epot = -23.4712689506938 | etot = -18.5667253867257 +736000 ekin = 2.26138696009404 | erot = 1.17083930058803 | epot = -23.4348107178754 | etot = -20.0025844571934 +737000 ekin = 2.22219419044796 | erot = 3.14114682990362 | epot = -23.3869288757725 | etot = -18.0235878554209 +738000 ekin = 1.75464981631084 | erot = 2.28485941478058 | epot = -23.2709893028052 | etot = -19.2314800717138 +739000 ekin = 1.41806378584362 | erot = 2.16714034112821 | epot = -23.2213775300889 | etot = -19.636173403117 +740000 ekin = 1.90901017596351 | erot = 2.27102763422491 | epot = -23.1829198366046 | etot = -19.0028820264162 +741000 ekin = 1.9930994487751 | erot = 2.73523269523399 | epot = -23.1169670577824 | etot = -18.3886349137733 +742000 ekin = 1.99876411117685 | erot = 1.89882876917754 | epot = -23.0300825800851 | etot = -19.1324896997307 +743000 ekin = 1.96472814667687 | erot = 2.79504722629174 | epot = -22.8990488521609 | etot = -18.1392734791923 +744000 ekin = 2.02442646092311 | erot = 2.35044838626024 | epot = -22.8186526150799 | etot = -18.4437777678966 +745000 ekin = 1.65344231988822 | erot = 1.87919095141018 | epot = -22.7624827109091 | etot = -19.2298494396107 +746000 ekin = 2.1034668185472 | erot = 2.03078530569663 | epot = -22.743454277698 | etot = -18.6092021534542 +747000 ekin = 3.06690414848489 | erot = 1.6754029786949 | epot = -22.7625979159322 | etot = -18.0202907887524 +748000 ekin = 3.06965414483401 | erot = 1.86014593098643 | epot = -22.8118567150739 | etot = -17.8820566392535 +749000 ekin = 2.53718696167217 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 +750000 ekin = 2.75657354808099 | erot = 2.34953156046291 | epot = -22.9548205390759 | etot = -17.848715430532 +751000 ekin = 2.52290020835147 | erot = 2.34873763599977 | epot = -23.0238691402084 | etot = -18.1522312958572 +752000 ekin = 2.47222247869325 | erot = 1.68679846444683 | epot = -22.9958559112491 | etot = -18.8368349681091 +753000 ekin = 2.48263277172423 | erot = 1.54669382815742 | epot = -23.0858212396418 | etot = -19.0564946397602 +754000 ekin = 2.54806257410878 | erot = 2.26636466676163 | epot = -23.1896472696842 | etot = -18.3752200288138 +755000 ekin = 1.53168409517921 | erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324 +756000 ekin = 2.10751715527953 | erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287 +757000 ekin = 2.93395895491028 | erot = 2.05821177584909 | epot = -23.0783355599275 | etot = -18.0861648291682 +758000 ekin = 2.38307945406232 | erot = 2.50598165375058 | epot = -22.9691152621287 | etot = -18.0800541543158 +759000 ekin = 2.60292884338835 | erot = 2.36916677072548 | epot = -22.7987274767845 | etot = -17.8266318626707 +760000 ekin = 3.2284318196987 | erot = 2.73822716520638 | epot = -22.6756147646272 | etot = -16.7089557797221 +761000 ekin = 3.41868727786494 | erot = 1.68975765213408 | epot = -22.5638952547581 | etot = -17.4554503247591 +762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458 +763000 ekin = 2.65773094814485 | erot = 1.83975133975562 | epot = -22.234833339183 | etot = -17.7373510512825 +764000 ekin = 2.3815484472129 | erot = 2.70684992442147 | epot = -22.0890752688231 | etot = -17.0006768971887 +765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 +766000 ekin = 2.49097891886066 | erot = 1.96764603993156 | epot = -21.8443436680801 | etot = -17.3857187092879 +767000 ekin = 2.3457921497675 | erot = 2.64636009163513 | epot = -21.7634962034012 | etot = -16.7713439619986 +768000 ekin = 1.87671147825106 | erot = 2.05549869178485 | epot = -21.7324638416528 | etot = -17.8002536716169 +769000 ekin = 3.05058687860239 | erot = 2.66104171022372 | epot = -21.66792195987 | etot = -15.9562933710439 +770000 ekin = 2.44115683640633 | erot = 1.97554932479751 | epot = -21.6448820664751 | etot = -17.2281759052712 +771000 ekin = 2.23687464004429 | erot = 2.55040970708789 | epot = -21.5811924169692 | etot = -16.793908069837 +772000 ekin = 2.76529680592008 | erot = 1.97873499811185 | epot = -21.6543448952384 | etot = -16.9103130912064 +773000 ekin = 2.14632888240094 | erot = 2.41330587525514 | epot = -21.7728828090228 | etot = -17.2132480513667 +774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 +775000 ekin = 2.52300137989083 | erot = 2.80935365273515 | epot = -22.0219985274259 | etot = -16.6896434947999 +776000 ekin = 3.15842485269274 | erot = 2.47066157093645 | epot = -22.183029096161 | etot = -16.5539426725319 +777000 ekin = 1.91784338934576 | erot = 1.76045300517081 | epot = -22.2259652888115 | etot = -18.547668894295 +778000 ekin = 2.93738066043324 | erot = 2.29457842490289 | epot = -22.2339481852394 | etot = -17.0019890999032 +779000 ekin = 3.09847206114319 | erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553 +780000 ekin = 2.86127568397807 | erot = 3.12055135138658 | epot = -22.1865692766137 | etot = -16.204742241249 +781000 ekin = 2.36069914420785 | erot = 3.53186431088487 | epot = -22.1210563364352 | etot = -16.2284928813425 +782000 ekin = 2.31592690319261 | erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218 +783000 ekin = 1.86647729944746 | erot = 3.03450246093099 | epot = -21.886014367949 | etot = -16.9850346075705 +784000 ekin = 2.04055627573201 | erot = 2.26047908607293 | epot = -21.7534271639393 | etot = -17.4523918021343 +785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993 +786000 ekin = 2.34211746551602 | erot = 2.34838133643265 | epot = -21.5890308210084 | etot = -16.8985320190598 +787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465 +788000 ekin = 2.14142056672039 | erot = 2.27008574684965 | epot = -21.4982362621714 | etot = -17.0867299486013 +789000 ekin = 1.98580913341303 | erot = 2.00702444041791 | epot = -21.5235331659838 | etot = -17.5306995921529 +790000 ekin = 1.68578263083924 | erot = 1.43485602862151 | epot = -21.6440081593601 | etot = -18.5233694998993 +791000 ekin = 2.13583938840528 | erot = 2.5373009545894 | epot = -21.7916440698418 | etot = -17.1185037268471 +792000 ekin = 1.71937483898028 | erot = 2.19563804216011 | epot = -21.8794946709408 | etot = -17.9644817898004 +793000 ekin = 3.15868943755338 | erot = 1.94575875708421 | epot = -22.0398145404617 | etot = -16.9353663458242 +794000 ekin = 2.45478602538954 | erot = 3.00825554959563 | epot = -22.0843165283013 | etot = -16.6212749533161 +795000 ekin = 2.87760320917193 | erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236829 +796000 ekin = 2.29816690595058 | erot = 1.61510864654315 | epot = -22.1869705548184 | etot = -18.2736950023247 +797000 ekin = 2.1901525606721 | erot = 3.65734446008353 | epot = -22.1432608090644 | etot = -16.2957637883088 +798000 ekin = 2.12018787925578 | erot = 2.92822258455555 | epot = -22.1311312789224 | etot = -17.0827208151111 +799000 ekin = 2.49416140154829 | erot = 2.73328283280216 | epot = -22.0825726051882 | etot = -16.8551283708378 +800000 ekin = 2.18932007838552 | erot = 2.97640731559393 | epot = -21.979362152191 | etot = -16.8136347582115 +801000 ekin = 2.58827112124838 | erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714 +802000 ekin = 3.07870342348167 | erot = 2.87961505564287 | epot = -21.822560433681 | etot = -15.8642419545565 +803000 ekin = 2.2398624368064 | erot = 2.50525058807596 | epot = -21.72759408181 | etot = -16.9824810569277 +804000 ekin = 2.91885860068426 | erot = 1.57889040451428 | epot = -21.6896376725624 | etot = -17.1918886673638 +805000 ekin = 2.68277363980193 | erot = 3.05527868915738 | epot = -21.6710764398127 | etot = -15.9330241108534 +806000 ekin = 2.77769607049014 | erot = 2.1888727690908 | epot = -21.6314833902337 | etot = -16.6649145506527 +807000 ekin = 2.12673239079668 | erot = 2.86003407600806 | epot = -21.7295924017744 | etot = -16.7428259349697 +808000 ekin = 1.89599614774678 | erot = 2.29237053227662 | epot = -21.7511361510417 | etot = -17.5627694710183 +809000 ekin = 1.96405066221971 | erot = 1.92110393348368 | epot = -21.7075506883706 | etot = -17.8223960926672 +810000 ekin = 2.01518137594275 | erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642 +811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033719 | etot = -17.6202302213883 +812000 ekin = 2.5770103100209 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562 +813000 ekin = 2.87706904926076 | erot = 2.35686610624154 | epot = -21.8375922236049 | etot = -16.6036570681026 +814000 ekin = 2.89908405023866 | erot = 2.31423299883226 | epot = -21.8379261473901 | etot = -16.6246090983192 +815000 ekin = 2.54050064212256 | erot = 2.82732568868829 | epot = -21.6068952707049 | etot = -16.2390689398941 +816000 ekin = 2.17040404256387 | erot = 2.53711088209172 | epot = -21.5560322071983 | etot = -16.8485172825427 +817000 ekin = 1.7842696071831 | erot = 2.67810959410576 | epot = -21.8738878035325 | etot = -17.4115086022437 +818000 ekin = 2.29659398017838 | erot = 2.63718862373664 | epot = -22.164277271391 | etot = -17.230494667476 +819000 ekin = 2.15801167884062 | erot = 2.62095572928877 | epot = -22.1816109590116 | etot = -17.4026435508822 +820000 ekin = 1.94384548213955 | erot = 2.28597987799275 | epot = -22.0986187375022 | etot = -17.8687933773699 +821000 ekin = 2.10513194007576 | erot = 2.38698175569219 | epot = -22.1146754444785 | etot = -17.6225617487105 +822000 ekin = 2.24819716786441 | erot = 2.15258805680875 | epot = -22.0539472940486 | etot = -17.6531620693754 +823000 ekin = 2.26584952085583 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.220372133936 +824000 ekin = 1.65187935478514 | erot = 1.48703119037228 | epot = -22.1682955997986 | etot = -19.0293850546412 +825000 ekin = 1.60213094818648 | erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004 +826000 ekin = 1.97430720107255 | erot = 2.19175014677159 | epot = -22.1061881978655 | etot = -17.9401308500213 +827000 ekin = 2.1793755983405 | erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305 +828000 ekin = 1.90399088418588 | erot = 2.72532994798816 | epot = -21.9585923270583 | etot = -17.3292714948842 +829000 ekin = 2.06478103068884 | erot = 2.9658303540259 | epot = -21.9849402038682 | etot = -16.9543288191534 +830000 ekin = 1.98920675238979 | erot = 2.15331250444996 | epot = -22.0339146439702 | etot = -17.8913953871305 +831000 ekin = 2.33567462674689 | erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747643 +832000 ekin = 2.0119470999192 | erot = 1.94769143293625 | epot = -22.2038482709588 | etot = -18.2442097381034 +833000 ekin = 2.26025933495881 | erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668 +834000 ekin = 2.11529426445865 | erot = 1.52405523315358 | epot = -22.3075608649826 | etot = -18.6682113673703 +835000 ekin = 2.8992075090551 | erot = 2.73801081751029 | epot = -22.3942491248321 | etot = -16.7570307982667 +836000 ekin = 3.33069528982658 | erot = 2.4277126780786 | epot = -22.4321737300744 | etot = -16.6737657621692 +837000 ekin = 2.74831774333782 | erot = 2.31991750378628 | epot = -22.4290234552872 | etot = -17.3607882081631 +838000 ekin = 3.13714871682188 | erot = 3.21601751721777 | epot = -22.4642383906451 | etot = -16.1110721566054 +839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687368 | etot = -17.0712406593137 +840000 ekin = 2.96121930874637 | erot = 1.42725942278118 | epot = -22.3293755621294 | etot = -17.9408968306018 +841000 ekin = 2.95134811170866 | erot = 2.67666861874608 | epot = -22.2936348151224 | etot = -16.6656180846677 +842000 ekin = 2.15783928636401 | erot = 2.30287195796693 | epot = -22.2978011147172 | etot = -17.8370898703863 +843000 ekin = 2.84565152669617 | erot = 2.0510801477514 | epot = -22.3162908719779 | etot = -17.4195591975303 +844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736 +845000 ekin = 3.20248025697125 | erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807 +846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887289 +847000 ekin = 2.17779203733109 | erot = 2.73817581188461 | epot = -22.3524825149514 | etot = -17.4365146657357 +848000 ekin = 2.51627348417144 | erot = 2.81170686694717 | epot = -22.2066307862469 | etot = -16.8786504351283 +849000 ekin = 1.99679455190557 | erot = 2.56855846773092 | epot = -22.0763062134929 | etot = -17.5109531938564 +850000 ekin = 2.05799123916876 | erot = 1.80888056240785 | epot = -22.0665032506706 | etot = -18.1996314490939 +851000 ekin = 2.0888979376792 | erot = 1.86172181790289 | epot = -22.0629711763889 | etot = -18.1123514208068 +852000 ekin = 1.68990805178902 | erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931 +853000 ekin = 1.99310886654811 | erot = 3.05226969048292 | epot = -22.0306903552278 | etot = -16.9853117981968 +854000 ekin = 2.98378700534986 | erot = 2.2310274524054 | epot = -22.1115820238811 | etot = -16.8967675661258 +855000 ekin = 2.17087415585277 | erot = 2.8378147226879 | epot = -22.1115106395971 | etot = -17.1028217610564 +856000 ekin = 2.42228475387308 | erot = 1.53328604594478 | epot = -22.0841888628209 | etot = -18.128618063003 +857000 ekin = 2.50431566526894 | erot = 2.80498769176516 | epot = -21.9881235267534 | etot = -16.6788201697193 +858000 ekin = 2.17333686672378 | erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659 +859000 ekin = 2.29930070497243 | erot = 2.32417368939061 | epot = -21.8849849636104 | etot = -17.2615105692473 +860000 ekin = 1.99153024057672 | erot = 1.94674638600151 | epot = -21.8998709373217 | etot = -17.9615943107434 +861000 ekin = 2.69177523559624 | erot = 2.23997750036373 | epot = -21.8915522194994 | etot = -16.9597994835394 +862000 ekin = 2.86117050047984 | erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793156 +863000 ekin = 2.59841547044276 | erot = 3.3501705008543 | epot = -21.8162649771437 | etot = -15.8676790058467 +864000 ekin = 2.92496272611018 | erot = 2.30350236144453 | epot = -21.7820358973268 | etot = -16.5535708097721 +865000 ekin = 1.94718216128952 | erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636 +866000 ekin = 1.99006127871689 | erot = 1.65011901234952 | epot = -21.6190182409268 | etot = -17.9788379498604 +867000 ekin = 1.76250718110787 | erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936452 +868000 ekin = 1.845623450314 | erot = 2.78812196028616 | epot = -21.5771917352235 | etot = -16.9434463246234 +869000 ekin = 2.39300849969205 | erot = 2.38301618173176 | epot = -21.6710790825578 | etot = -16.895054401134 +870000 ekin = 1.91899243212541 | erot = 3.22222440717393 | epot = -21.6734733803871 | etot = -16.5322565410878 +871000 ekin = 3.10255827845531 | erot = 2.95454268850896 | epot = -21.5913249106744 | etot = -15.5342239437101 +872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547833 | etot = -17.1312573713739 +873000 ekin = 2.72830997927423 | erot = 2.23223699637274 | epot = -21.3657566950046 | etot = -16.4052097193577 +874000 ekin = 2.41464704842015 | erot = 2.10351476791496 | epot = -21.2635161734954 | etot = -16.7453543571603 +875000 ekin = 2.99468455803482 | erot = 2.72761242382524 | epot = -21.2488881289381 | etot = -15.526591147078 +876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 +877000 ekin = 1.839391763993 | erot = 1.607279977226 | epot = -21.2015948102408 | etot = -17.7549230690218 +878000 ekin = 2.01267175782178 | erot = 2.73109796378376 | epot = -21.2125253160263 | etot = -16.4687555944208 +879000 ekin = 1.42911941081343 | erot = 2.17371661448622 | epot = -21.1345316334464 | etot = -17.5316956081468 +880000 ekin = 2.10605339224633 | erot = 2.5884751778913 | epot = -21.0787246891645 | etot = -16.3841961190269 +881000 ekin = 1.54924791070118 | erot = 2.0068513915418 | epot = -21.1356465207066 | etot = -17.5795472184637 +882000 ekin = 2.199643157135 | erot = 2.65509097106007 | epot = -21.2389026935677 | etot = -16.3841685653726 +883000 ekin = 2.20850404171077 | erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.869899336853 +884000 ekin = 2.76978562647275 | erot = 2.10395845939756 | epot = -21.3429618615585 | etot = -16.4692177756882 +885000 ekin = 1.93339807672781 | erot = 1.77156241344967 | epot = -21.3858074096933 | etot = -17.6808469195158 +886000 ekin = 2.00408769971894 | erot = 3.10736267931439 | epot = -21.3935346347812 | etot = -16.2820842557479 +887000 ekin = 1.96987943750801 | erot = 2.82035886899744 | epot = -21.3967073105593 | etot = -16.6064690040538 +888000 ekin = 1.91464371566411 | erot = 2.33371232948867 | epot = -21.4767119016419 | etot = -17.2283558564891 +889000 ekin = 1.88227414130201 | erot = 2.45915914930408 | epot = -21.5790392436829 | etot = -17.2376059530768 +890000 ekin = 1.84515176532447 | erot = 2.24992378831499 | epot = -21.6747594004542 | etot = -17.5796838468148 +891000 ekin = 2.6016566869706 | erot = 2.34500453305753 | epot = -21.8016735536793 | etot = -16.8550123336512 +892000 ekin = 2.71287751886859 | erot = 2.69544224573131 | epot = -21.9063749565585 | etot = -16.4980551919586 +893000 ekin = 2.17862714611329 | erot = 2.98452123742221 | epot = -21.9155556335137 | etot = -16.7524072499782 +894000 ekin = 2.52079948361477 | erot = 2.46355933674925 | epot = -21.915110079455 | etot = -16.930751259091 +895000 ekin = 2.53566097944338 | erot = 2.4513045444294 | epot = -21.947786087834 | etot = -16.9608205639612 +896000 ekin = 1.84455393639213 | erot = 2.77499090684945 | epot = -21.9167554809878 | etot = -17.2972106377463 +897000 ekin = 2.38519326880694 | erot = 2.019802873173 | epot = -21.8644918203993 | etot = -17.4594956784193 +898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888276 +899000 ekin = 2.65485657727374 | erot = 2.3237456003819 | epot = -21.6964754705568 | etot = -16.7178732929012 +900000 ekin = 2.1437154528087 | erot = 2.28119066740275 | epot = -21.6934954112434 | etot = -17.2685892910319 +901000 ekin = 1.93965814946881 | erot = 1.81495571440908 | epot = -21.7369092433376 | etot = -17.9822953794597 +902000 ekin = 2.60993957981555 | erot = 2.50321386623391 | epot = -21.6842517568354 | etot = -16.571098310786 +903000 ekin = 1.87484955546757 | erot = 2.17008893987962 | epot = -21.6383913984978 | etot = -17.5934529031506 +904000 ekin = 1.87454064845764 | erot = 2.32484081519398 | epot = -21.5866637125315 | etot = -17.3872822488799 +905000 ekin = 2.31407473814844 | erot = 2.15094868542391 | epot = -21.5154415841816 | etot = -17.0504181606093 +906000 ekin = 2.49583383758853 | erot = 2.25091096848461 | epot = -21.5170853902294 | etot = -16.7703405841563 +907000 ekin = 4.19798796104344 | erot = 2.5030532322807 | epot = -21.5976736513859 | etot = -14.8966324580618 +908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402476 | etot = -16.3731333457052 +909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877467 +910000 ekin = 2.61805562731904 | erot = 2.90737422678703 | epot = -21.9709470207745 | etot = -16.4455171666685 +911000 ekin = 2.62012718860141 | erot = 4.35318528241844 | epot = -22.0282478750366 | etot = -15.0549354040167 +912000 ekin = 3.07628909273118 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.281110810375 +913000 ekin = 2.82956898268831 | erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263 +914000 ekin = 2.16386655780066 | erot = 1.22303673036133 | epot = -21.9243495493208 | etot = -18.5374462611589 +915000 ekin = 1.59447095066509 | erot = 2.95966391292002 | epot = -21.8264580452026 | etot = -17.2723231816175 +916000 ekin = 2.58365539107523 | erot = 3.75147270955029 | epot = -21.8922962938608 | etot = -15.5571681932352 +917000 ekin = 3.01643029206973 | erot = 2.88035639021004 | epot = -21.9150526568514 | etot = -16.0182659745717 +918000 ekin = 2.89929776900147 | erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895 +919000 ekin = 3.20476671865012 | erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459988 +920000 ekin = 2.28949350558683 | erot = 2.38558870046816 | epot = -21.8659406759967 | etot = -17.1908584699418 +921000 ekin = 2.39158312157105 | erot = 2.44959700788167 | epot = -21.8638974869225 | etot = -17.0227173574697 +922000 ekin = 2.30678787768012 | erot = 2.42145678067298 | epot = -21.8218369909645 | etot = -17.0935923326114 +923000 ekin = 2.49697778842282 | erot = 2.66565493744118 | epot = -21.8078634464733 | etot = -16.6452307206093 +924000 ekin = 1.55676047489501 | erot = 2.97115254541007 | epot = -21.7829722234117 | etot = -17.2550592031067 +925000 ekin = 1.86603413909288 | erot = 1.96274861601779 | epot = -21.7288604040749 | etot = -17.9000776489642 +926000 ekin = 1.36993364395821 | erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426 +927000 ekin = 2.55718977538496 | erot = 2.08109095048881 | epot = -21.7242353526192 | etot = -17.0859546267455 +928000 ekin = 2.0974272910786 | erot = 2.73922911267236 | epot = -21.7673808868819 | etot = -16.9307244831309 +929000 ekin = 1.85550591174834 | erot = 1.84990976935039 | epot = -21.8639426090857 | etot = -18.158526927987 +930000 ekin = 1.99594723517184 | erot = 2.09151231016387 | epot = -21.8461015073053 | etot = -17.7586419619696 +931000 ekin = 2.45331651079283 | erot = 1.86703658018613 | epot = -21.7382799817762 | etot = -17.4179268907972 +932000 ekin = 2.76909250526759 | erot = 2.34990175754269 | epot = -21.7639792890094 | etot = -16.6449850261991 +933000 ekin = 3.04747366335481 | erot = 2.52740756503515 | epot = -21.6783727845496 | etot = -16.1034915561597 +934000 ekin = 2.93463275640818 | erot = 2.48893095891026 | epot = -21.5784996926914 | etot = -16.1549359773729 +935000 ekin = 2.77799347567549 | erot = 2.1392935841225 | epot = -21.5334239467005 | etot = -16.6161368869025 +936000 ekin = 2.96529953690398 | erot = 2.07095365726714 | epot = -21.5249249864244 | etot = -16.4886717922533 +937000 ekin = 3.0485053770175 | erot = 2.32432162998051 | epot = -21.4386642161072 | etot = -16.0658372091092 +938000 ekin = 2.9926262850536 | erot = 2.35224559307843 | epot = -21.3457080466208 | etot = -16.0008361684887 +939000 ekin = 2.61238181353703 | erot = 2.26780356837292 | epot = -21.3079422537804 | etot = -16.4277568718705 +940000 ekin = 2.65930112044942 | erot = 2.75497479722395 | epot = -21.2170493356504 | etot = -15.802773417977 +941000 ekin = 2.27574261339217 | erot = 2.61419196501686 | epot = -21.1297657597673 | etot = -16.2398311813583 +942000 ekin = 1.89172011891055 | erot = 2.82029488513784 | epot = -21.0410099256114 | etot = -16.328994921563 +943000 ekin = 2.47643464476757 | erot = 2.34737109151876 | epot = -21.046668772798 | etot = -16.2228630365117 +944000 ekin = 2.13883995897326 | erot = 1.92577316206138 | epot = -21.0114219746514 | etot = -16.9468088536167 +945000 ekin = 2.57768697869113 | erot = 2.21470136124069 | epot = -21.0634624131725 | etot = -16.2710740732407 +946000 ekin = 2.36420709243625 | erot = 2.89647330776424 | epot = -21.088814693033 | etot = -15.8281342928325 +947000 ekin = 2.07104171538467 | erot = 1.86575631327232 | epot = -21.1004860950452 | etot = -17.1636880663882 +948000 ekin = 1.85532958802997 | erot = 1.36952834086551 | epot = -21.1364231315616 | etot = -17.9115652026661 +949000 ekin = 1.76206591178366 | erot = 2.31737328558629 | epot = -21.1463744779337 | etot = -17.0669352805638 +950000 ekin = 1.72021033353108 | erot = 2.24191394295309 | epot = -21.1376324866856 | etot = -17.1755082102014 +951000 ekin = 1.96140007830504 | erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524987 +952000 ekin = 2.93256201500608 | erot = 2.74550490827503 | epot = -21.234781024541 | etot = -15.5567141012599 +953000 ekin = 2.95031285986317 | erot = 2.39822873263993 | epot = -21.252609183133 | etot = -15.9040675906299 +954000 ekin = 3.09579074538114 | erot = 1.98159252445734 | epot = -21.1641538136742 | etot = -16.0867705438357 +955000 ekin = 3.59360323486038 | erot = 2.06789679071821 | epot = -21.0522880782498 | etot = -15.3907880526712 +956000 ekin = 2.97416074498497 | erot = 3.66953591785751 | epot = -20.9097603766373 | etot = -14.2660637137948 +957000 ekin = 3.03140562067951 | erot = 2.66078083760708 | epot = -20.741905867784 | etot = -15.0497194094974 +958000 ekin = 2.68913434704072 | erot = 2.94057112873834 | epot = -20.5488384129041 | etot = -14.9191329371251 +959000 ekin = 1.93264217407773 | erot = 2.45198406257092 | epot = -20.468781161493 | etot = -16.0841549248444 +960000 ekin = 1.49632279167952 | erot = 3.13346348599987 | epot = -20.4844974178568 | etot = -15.8547111401774 +961000 ekin = 1.96353429663481 | erot = 2.07553358516994 | epot = -20.4805590123497 | etot = -16.441491130545 +962000 ekin = 2.02830196392007 | erot = 1.88908496389356 | epot = -20.5374211599971 | etot = -16.6200342321835 +963000 ekin = 1.80829526034561 | erot = 2.46258345726267 | epot = -20.5841835730967 | etot = -16.3133048554884 +964000 ekin = 2.79449124937198 | erot = 2.42527551362846 | epot = -20.623880544448 | etot = -15.4041137814476 +965000 ekin = 2.53493670506137 | erot = 2.27804362684503 | epot = -20.6549300812151 | etot = -15.8419497493087 +966000 ekin = 2.0920817650402 | erot = 2.27478990703181 | epot = -20.704473904241 | etot = -16.337602232169 +967000 ekin = 1.55562260797661 | erot = 3.55543363172458 | epot = -20.739375276301 | etot = -15.6283190365998 +968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543385 | etot = -16.4115650039572 +969000 ekin = 2.16199728898303 | erot = 2.4601205252494 | epot = -20.6747113173023 | etot = -16.0525935030699 +970000 ekin = 1.84926216722517 | erot = 2.96951777569267 | epot = -20.6011599981509 | etot = -15.7823800552331 +971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734812 | etot = -15.5597117226717 +972000 ekin = 1.90452783927713 | erot = 2.5823076678316 | epot = -20.5782905980209 | etot = -16.0914550909122 +973000 ekin = 2.1922712122506 | erot = 2.92686386394502 | epot = -20.5868173702649 | etot = -15.4676822940693 +974000 ekin = 2.53094641465528 | erot = 2.69271305556795 | epot = -20.5382547781502 | etot = -15.314595307927 +975000 ekin = 3.41187201669925 | erot = 2.32917219553093 | epot = -20.5109803919917 | etot = -14.7699361797616 +976000 ekin = 2.88156114272554 | erot = 3.10474521611246 | epot = -20.5158119249461 | etot = -14.5295055661081 +977000 ekin = 2.73962881168093 | erot = 2.50884169958543 | epot = -20.4964590297999 | etot = -15.2479885185336 +978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 +979000 ekin = 1.86521389998383 | erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202894 +980000 ekin = 1.92383169177414 | erot = 1.56425965548877 | epot = -20.3533353734708 | etot = -16.8652440262079 +981000 ekin = 1.55110199282939 | erot = 2.05381225133935 | epot = -20.3970890782076 | etot = -16.7921748340389 +982000 ekin = 1.85559395816058 | erot = 1.96991369841493 | epot = -20.499354149896 | etot = -16.6738464933205 +983000 ekin = 2.75061857015333 | erot = 1.7944840218308 | epot = -20.5241519929378 | etot = -15.9790494009537 +984000 ekin = 3.65069712553537 | erot = 2.64237329124733 | epot = -20.6374699142712 | etot = -14.3443994974885 +985000 ekin = 2.9563732193106 | erot = 2.18846412126773 | epot = -20.8122975273334 | etot = -15.6674601867551 +986000 ekin = 2.87072902054599 | erot = 2.18810434250119 | epot = -20.9390290724605 | etot = -15.8801957094134 +987000 ekin = 3.37463328642758 | erot = 2.5371366667467 | epot = -21.0098323012658 | etot = -15.0980623480916 +988000 ekin = 3.45107854450338 | erot = 3.23625536313169 | epot = -21.0554260480417 | etot = -14.3680921404067 +989000 ekin = 2.83591404363756 | erot = 2.20564156324817 | epot = -21.19499265416 | etot = -16.1534370472743 +990000 ekin = 2.79864389348437 | erot = 1.83178426663539 | epot = -21.1880268304373 | etot = -16.5575986703175 +991000 ekin = 3.14781925181036 | erot = 3.2078247180891 | epot = -21.1115234865128 | etot = -14.7558795166133 +992000 ekin = 3.30033725309946 | erot = 2.62749912694387 | epot = -21.0030296251662 | etot = -15.0751932451229 +993000 ekin = 3.07374297249949 | erot = 2.22697230616356 | epot = -20.9385586572609 | etot = -15.6378433785979 +994000 ekin = 3.21461776403449 | erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727 +995000 ekin = 3.25071478747345 | erot = 1.73415439498321 | epot = -20.8037804714002 | etot = -15.8189112889436 +996000 ekin = 3.07999632962569 | erot = 3.18107550500824 | epot = -20.7805295335828 | etot = -14.5194576989488 +997000 ekin = 2.97118118001025 | erot = 3.14046656474894 | epot = -20.7334885248756 | etot = -14.6218407801164 +998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 +999000 ekin = 2.07498130576584 | erot = 2.75045972766921 | epot = -20.616091526295 | etot = -15.79065049286 +1000000 ekin = 2.07851119592057 | erot = 2.11869313853035 | epot = -20.4539417072875 | etot = -16.2567373728366 + 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 2.8477973e-05 +Loop time of 38.201 on 1 procs for 1000000 steps with 16 atoms + +Performance: 22617.237 tau/day, 26177.358 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.344 | 27.344 | 27.344 | 0.0 | 71.58 +Bond | 0.88043 | 0.88043 | 0.88043 | 0.0 | 2.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.54 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 9.4379 | 9.4379 | 9.4379 | 0.0 | 24.71 +Other | | 0.331 | | | 0.87 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 88 ave 88 max 88 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 88 +Ave neighs/atom = 5.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:38 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000..3010570379 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000189 secs + read_data CPU = 0.003505 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 +2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 +3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 +4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 +5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 +6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 +7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 +8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 +9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 +10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 +11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 +12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 +13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 +14000 ekin = 1.90680463918722 | erot = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335 +15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 +16000 ekin = 2.7510166356243 | erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876 +17000 ekin = 2.44090826892662 | erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573 +18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 +19000 ekin = 2.19378610033861 | erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546 +20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173 +21000 ekin = 2.27781532351243 | erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428 +22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208 +23000 ekin = 1.99952884103097 | erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226 +24000 ekin = 2.19993258930349 | erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491 +25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 +26000 ekin = 1.99390998801618 | erot = 2.79250495479073 | epot = -23.1859723519608 | etot = -18.3995574091539 +27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 +28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 +29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 +30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 +31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 +32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 +33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 +34000 ekin = 2.28023843988047 | erot = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769 +35000 ekin = 2.88795920533174 | erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403 +36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 +37000 ekin = 2.22699211630433 | erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736 +38000 ekin = 2.13593461964592 | erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594 +39000 ekin = 2.08839393640823 | erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272 +40000 ekin = 2.94982054413846 | erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244 +41000 ekin = 2.47855373480178 | erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854 +42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 +43000 ekin = 2.16695829201326 | erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013 +44000 ekin = 2.3251045436594 | erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278 +45000 ekin = 1.8593572517472 | erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763 +46000 ekin = 2.59906260222482 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 +47000 ekin = 1.9041935097682 | erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653 +48000 ekin = 2.46191536162938 | erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093 +49000 ekin = 3.18008619674965 | erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865 +50000 ekin = 2.92380640638808 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055 +51000 ekin = 2.86729503225236 | erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036 +52000 ekin = 2.30283827457731 | erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358 +53000 ekin = 3.18697616339313 | erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145 +54000 ekin = 2.63274995193146 | erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465 +55000 ekin = 3.18311630681888 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 +56000 ekin = 2.55275960671527 | erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267 +57000 ekin = 2.43682051944963 | erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995 +58000 ekin = 1.93888380963701 | erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781 +59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 +60000 ekin = 2.80661395039301 | erot = 2.89055248290059 | epot = -22.5801959967487 | etot = -16.8830295634551 +61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 +62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 +63000 ekin = 2.65627195091608 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 +64000 ekin = 2.12379240032878 | erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143 +65000 ekin = 1.86782238979936 | erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447 +66000 ekin = 2.74983103317414 | erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961 +67000 ekin = 2.51092055125345 | erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257 +68000 ekin = 2.95469759114172 | erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521 +69000 ekin = 2.60179538487173 | erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398 +70000 ekin = 2.38624525335423 | erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013 +71000 ekin = 2.62641919853461 | erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083 +72000 ekin = 2.93199679301318 | erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897 +73000 ekin = 2.20521324648382 | erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549 +74000 ekin = 2.16594519672766 | erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001 +75000 ekin = 1.52753824412461 | erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128 +76000 ekin = 1.89477517532868 | erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699 +77000 ekin = 2.84722966394523 | erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585 +78000 ekin = 2.44900478430451 | erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397 +79000 ekin = 2.16549328835506 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 +80000 ekin = 2.38929173610466 | erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887 +81000 ekin = 2.74182188148999 | erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698 +82000 ekin = 1.90254633515813 | erot = 1.70958501101745 | epot = -22.5904815431895 | etot = -18.9783501970139 +83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 +84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 +85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 +86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 +87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556767 | etot = -18.3295663221553 +88000 ekin = 1.7511616822056 | erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887 +89000 ekin = 1.85498863251071 | erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749 +90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 +91000 ekin = 2.40026068010467 | erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047 +92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693 +93000 ekin = 3.04452081584098 | erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169 +94000 ekin = 3.21054020599498 | erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805 +95000 ekin = 3.49164555041805 | erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139 +96000 ekin = 2.8961145983777 | erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811 +97000 ekin = 1.94001816357315 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 +98000 ekin = 2.21812472183551 | erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611 +99000 ekin = 1.96304801418099 | erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444 +100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629 +101000 ekin = 2.13576431486591 | erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694 +102000 ekin = 1.54265458925823 | erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179 +103000 ekin = 1.6493299781162 | erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895 +104000 ekin = 1.88425130865015 | erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312 +105000 ekin = 2.0873628063424 | erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572 +106000 ekin = 2.85192200005481 | erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949 +107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 +108000 ekin = 2.43341212242248 | erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212 +109000 ekin = 2.3240302459673 | erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491 +110000 ekin = 2.75939007795593 | erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021 +111000 ekin = 2.30202775259985 | erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581 +112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 +113000 ekin = 2.802868120203 | erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008 +114000 ekin = 3.41134331362353 | erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339 +115000 ekin = 3.04096848543598 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 +116000 ekin = 3.18249263106367 | erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177 +117000 ekin = 3.04033644338918 | erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111 +118000 ekin = 3.2297663279461 | erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922 +119000 ekin = 2.35815331598994 | erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611 +120000 ekin = 1.93901604028919 | erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031 +121000 ekin = 1.94791988346889 | erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462 +122000 ekin = 1.69642311218451 | erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172 +123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 +124000 ekin = 2.74229806685692 | erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013 +125000 ekin = 2.77628031613761 | erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686 +126000 ekin = 2.05898577806786 | erot = 1.47493157618749 | epot = -22.3918669376121 | etot = -18.8579495833568 +127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 +128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 +129000 ekin = 2.51771860981078 | erot = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346 +130000 ekin = 1.60778116741171 | erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829 +131000 ekin = 2.27966529707091 | erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446 +132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112 +133000 ekin = 2.00184520718143 | erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676 +134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 +135000 ekin = 1.7899169229158 | erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992 +136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573 +137000 ekin = 2.36475220491125 | erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262 +138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125 +139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909 +140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653 +141000 ekin = 1.8939664036255 | erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251 +142000 ekin = 2.48698722341786 | erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124 +143000 ekin = 2.39031114354901 | erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884 +144000 ekin = 1.93009742932803 | erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434 +145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413 +146000 ekin = 2.4125202126428 | erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335 +147000 ekin = 1.44642974398304 | erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566 +148000 ekin = 1.94224767107089 | erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448 +149000 ekin = 2.03195649040454 | erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256 +150000 ekin = 2.47792894576431 | erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099 +151000 ekin = 2.75692645092955 | erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613 +152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438 +153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 +154000 ekin = 2.31433640945477 | erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199 +155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339 +156000 ekin = 2.69151609119638 | erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966 +157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107 +158000 ekin = 2.88173407476086 | erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597 +159000 ekin = 3.15173323195919 | erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623 +160000 ekin = 2.54983562435716 | erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366 +161000 ekin = 2.47569624391789 | erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287 +162000 ekin = 2.9422872213738 | erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452 +163000 ekin = 3.25812805712343 | erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192 +164000 ekin = 3.52786799143084 | erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422 +165000 ekin = 2.47839548873417 | erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582 +166000 ekin = 2.14435847552791 | erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116 +167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 +168000 ekin = 1.74464407802389 | erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239 +169000 ekin = 1.80689129093329 | erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468 +170000 ekin = 1.6949814594151 | erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937 +171000 ekin = 2.15326316196645 | erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432 +172000 ekin = 1.67904916339532 | erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385 +173000 ekin = 2.05349972960735 | erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782 +174000 ekin = 2.49402795941962 | erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034 +175000 ekin = 2.60611029063986 | erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352 +176000 ekin = 2.14535974511637 | erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511 +177000 ekin = 2.82654664242577 | erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836 +178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 +179000 ekin = 2.33834827123178 | erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039 +180000 ekin = 2.39362550925045 | erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701 +181000 ekin = 2.78703231260152 | erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385 +182000 ekin = 3.02338391239199 | erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653 +183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 +184000 ekin = 2.56448211253962 | erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746 +185000 ekin = 2.16427057092672 | erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477 +186000 ekin = 2.06536030915311 | erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463 +187000 ekin = 2.43846121057803 | erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445 +188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 +189000 ekin = 1.67206333515898 | erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642 +190000 ekin = 1.96995062226968 | erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105 +191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367 +192000 ekin = 3.58105122568799 | erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213 +193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 +194000 ekin = 2.65963556416735 | erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526 +195000 ekin = 1.85289053427901 | erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209 +196000 ekin = 2.28257181147918 | erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393 +197000 ekin = 2.49770460330585 | erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814 +198000 ekin = 2.01700960777427 | erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475 +199000 ekin = 1.50027537520987 | erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769 +200000 ekin = 1.64850512926723 | erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552 +201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 +202000 ekin = 2.3089517547524 | erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798 +203000 ekin = 1.64768887888551 | erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782 +204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975 +205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698 +206000 ekin = 2.56613069661945 | erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542 +207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384 +208000 ekin = 2.54208934028226 | erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394 +209000 ekin = 3.84151461096732 | erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478 +210000 ekin = 3.06873591712904 | erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807 +211000 ekin = 1.64176280869923 | erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078 +212000 ekin = 2.5985934050661 | erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315 +213000 ekin = 2.51136104390039 | erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962 +214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 +215000 ekin = 2.53408528186206 | erot = 1.84963848601798 | epot = -22.1148567901871 | etot = -17.7311330223071 +216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 +217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 +218000 ekin = 2.43936294263937 | erot = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012 +219000 ekin = 2.30221269367205 | erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784 +220000 ekin = 1.70065256620687 | erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768 +221000 ekin = 2.09298237125575 | erot = 2.47886481595909 | epot = -22.267957001012 | etot = -17.6961098137972 +222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 +223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 +224000 ekin = 2.59583657132575 | erot = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798 +225000 ekin = 3.29351563254165 | erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669 +226000 ekin = 3.03135339447922 | erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448 +227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959744 | etot = -16.5724397775897 +228000 ekin = 2.32013498351673 | erot = 2.67554406359439 | epot = -22.3177515383563 | etot = -17.3220724912452 +229000 ekin = 2.89545450975319 | erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109 +230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 +231000 ekin = 2.0778632375453 | erot = 3.10673973696436 | epot = -22.5896609633152 | etot = -17.4050579888055 +232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 +233000 ekin = 2.33571877855589 | erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708 +234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150833 | etot = -18.3711748902754 +235000 ekin = 2.44321041214394 | erot = 2.80846352304318 | epot = -22.5606929563186 | etot = -17.3090190211315 +236000 ekin = 2.93630791731799 | erot = 3.0631591853173 | epot = -22.4860653874722 | etot = -16.4865982848369 +237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437862 | etot = -15.8870414639424 +238000 ekin = 2.46595539123277 | erot = 2.32502019506664 | epot = -22.3144456769666 | etot = -17.5234700906672 +239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.3011392921811 | etot = -17.7215692439825 +240000 ekin = 1.77270999777839 | erot = 2.60141429112664 | epot = -22.2344206081543 | etot = -17.8602963192493 +241000 ekin = 1.94952922244078 | erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677 +242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390944 | etot = -17.1558161738932 +243000 ekin = 2.86735711945299 | erot = 1.79948118674678 | epot = -22.2697610280427 | etot = -17.6029227218429 +244000 ekin = 2.00525854269389 | erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461 +245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 +246000 ekin = 2.06819738789813 | erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928 +247000 ekin = 1.69964711256213 | erot = 3.22260619239827 | epot = -22.1916408256116 | etot = -17.2693875206512 +248000 ekin = 1.92997585194759 | erot = 3.61155944514373 | epot = -22.0096484177853 | etot = -16.4681131206939 +249000 ekin = 2.16278530892653 | erot = 3.27771891456709 | epot = -21.8856058980727 | etot = -16.4451016745791 +250000 ekin = 2.32204054211024 | erot = 2.46317574116847 | epot = -21.8028762710592 | etot = -17.0176599877804 +251000 ekin = 1.23768964067254 | erot = 2.24150533762101 | epot = -21.763065707404 | etot = -18.2838707291104 +252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357285 | etot = -17.8348827338651 +253000 ekin = 2.12809689846393 | erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278 +254000 ekin = 2.46813261968532 | erot = 2.00391812662869 | epot = -21.7113918037362 | etot = -17.2393410574222 +255000 ekin = 2.3156672908729 | erot = 2.03619058028117 | epot = -21.7265453183257 | etot = -17.3746874471716 +256000 ekin = 2.87223929491326 | erot = 2.61790933826624 | epot = -21.659332511914 | etot = -16.1691838787345 +257000 ekin = 2.85756762932927 | erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369819 +258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706727 | etot = -17.124651709371 +259000 ekin = 2.23305784057759 | erot = 2.88843859953735 | epot = -21.5040039667855 | etot = -16.3825075266705 +260000 ekin = 2.49862397932476 | erot = 2.38336885848389 | epot = -21.488210637319 | etot = -16.6062177995103 +261000 ekin = 2.09280296934734 | erot = 2.39632540029205 | epot = -21.4325331777953 | etot = -16.9434048081559 +262000 ekin = 2.33576913564289 | erot = 2.67273419354397 | epot = -21.3832241450035 | etot = -16.3747208158166 +263000 ekin = 2.20536189489354 | erot = 2.71530627040565 | epot = -21.4329409070981 | etot = -16.5122727417989 +264000 ekin = 2.2858247573423 | erot = 2.76839346219664 | epot = -21.39310844316 | etot = -16.338890223621 +265000 ekin = 1.70928536820409 | erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895144 +266000 ekin = 2.48721735474525 | erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562 +267000 ekin = 2.69283567987773 | erot = 2.10301910407211 | epot = -21.1705161290062 | etot = -16.3746613450564 +268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566 +269000 ekin = 3.50713810468527 | erot = 2.35763817348003 | epot = -21.1537110688984 | etot = -15.2889347907331 +270000 ekin = 3.50686942248863 | erot = 1.86462765875888 | epot = -21.1925508822801 | etot = -15.8210538010326 +271000 ekin = 3.57026082273992 | erot = 2.08172467795384 | epot = -21.2775817182941 | etot = -15.6255962176003 +272000 ekin = 2.4484752533773 | erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864322 +273000 ekin = 2.39748176307241 | erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183 +274000 ekin = 2.48208144431863 | erot = 2.00552494041967 | epot = -21.4476232953882 | etot = -16.9600169106499 +275000 ekin = 2.48721081149369 | erot = 3.05413598233603 | epot = -21.4713984309062 | etot = -15.9300516370765 +276000 ekin = 2.82709589676966 | erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679 +277000 ekin = 2.23479555963313 | erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304 +278000 ekin = 2.81418916407429 | erot = 3.24537052192613 | epot = -21.3155364074003 | etot = -15.2559767213999 +279000 ekin = 2.57366525203699 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 +280000 ekin = 2.41063464320149 | erot = 1.76282693004731 | epot = -21.2549625280961 | etot = -17.0815009548473 +281000 ekin = 2.58126226070487 | erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985 +282000 ekin = 3.02016903398222 | erot = 2.43094523890341 | epot = -21.4340900724633 | etot = -15.9829757995777 +283000 ekin = 2.59269149790331 | erot = 2.11330689541033 | epot = -21.6296517079942 | etot = -16.9236533146806 +284000 ekin = 2.51704243107537 | erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097 +285000 ekin = 2.4236537221525 | erot = 1.77228258125507 | epot = -21.8557019037769 | etot = -17.6597656003693 +286000 ekin = 1.9446719552166 | erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382 +287000 ekin = 2.56319670376172 | erot = 2.60867050510166 | epot = -21.90675099349 | etot = -16.7348837846266 +288000 ekin = 2.19574207425738 | erot = 1.69805542160023 | epot = -21.8143855675961 | etot = -17.9205880717385 +289000 ekin = 2.35326278833027 | erot = 1.65840109676146 | epot = -21.6976038565284 | etot = -17.6859399714367 +290000 ekin = 2.3519456177505 | erot = 1.99444238353744 | epot = -21.6551012116075 | etot = -17.3087132103195 +291000 ekin = 1.48585281531715 | erot = 2.66475825861554 | epot = -21.56036793472 | etot = -17.4097568607873 +292000 ekin = 2.10739944756451 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 +293000 ekin = 2.11618090223716 | erot = 1.86694554151198 | epot = -21.3593625692767 | etot = -17.3762361255276 +294000 ekin = 2.06078090566332 | erot = 2.13941873359476 | epot = -21.2326233100941 | etot = -17.032423670836 +295000 ekin = 2.11467178034793 | erot = 2.3267343667518 | epot = -21.1123588667461 | etot = -16.6709527196464 +296000 ekin = 1.53087058859331 | erot = 2.94008409149153 | epot = -21.2112197533848 | etot = -16.7402650732999 +297000 ekin = 2.52732986791196 | erot = 2.18380855337858 | epot = -21.1955190508786 | etot = -16.4843806295881 +298000 ekin = 1.89033945823196 | erot = 2.02521913176001 | epot = -21.2593750718296 | etot = -17.3438164818376 +299000 ekin = 1.87142873048436 | erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489 +300000 ekin = 2.23872615546788 | erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277258 +301000 ekin = 1.99965506724558 | erot = 2.00145094516844 | epot = -21.4707589194325 | etot = -17.4696529070184 +302000 ekin = 1.76370349732521 | erot = 2.23787708901487 | epot = -21.5675275978257 | etot = -17.5659470114856 +303000 ekin = 2.69610887251788 | erot = 1.6995722142974 | epot = -21.5563765448092 | etot = -17.1606954579939 +304000 ekin = 2.55447143501921 | erot = 2.02060813090349 | epot = -21.5692327321341 | etot = -16.9941531662114 +305000 ekin = 2.38230604232717 | erot = 2.31489374428114 | epot = -21.5335950166329 | etot = -16.8363952300246 +306000 ekin = 2.07785475765118 | erot = 2.4523066068597 | epot = -21.4550895345847 | etot = -16.9249281700738 +307000 ekin = 3.17130424567278 | erot = 3.29574614566806 | epot = -21.4151535289883 | etot = -14.9481031376474 +308000 ekin = 3.40959217051674 | erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944 +309000 ekin = 2.36068264180093 | erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807398 +310000 ekin = 2.4995235722922 | erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164 +311000 ekin = 2.53288726180906 | erot = 2.29596940545851 | epot = -21.6418553661547 | etot = -16.8129986988871 +312000 ekin = 2.05123272208704 | erot = 2.92023923411834 | epot = -21.7377547517075 | etot = -16.7662827955022 +313000 ekin = 1.80834719374888 | erot = 2.29357283142125 | epot = -21.7993116362532 | etot = -17.6973916110831 +314000 ekin = 2.30684015099018 | erot = 2.20859462712272 | epot = -21.8029398081388 | etot = -17.2875050300259 +315000 ekin = 1.86413924486173 | erot = 2.14748794238475 | epot = -21.8550418960799 | etot = -17.8434147088335 +316000 ekin = 2.20558056533516 | erot = 3.03447287931582 | epot = -21.8868412075709 | etot = -16.6467877629199 +317000 ekin = 2.47820931125479 | erot = 3.56870099099487 | epot = -21.9902146748519 | etot = -15.9433043726022 +318000 ekin = 2.36582343801679 | erot = 3.01887804681552 | epot = -22.1178732891163 | etot = -16.733171804284 +319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281565 | etot = -16.6651859356615 +320000 ekin = 1.80206494109346 | erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383 +321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835947 | etot = -17.1337533796087 +322000 ekin = 2.8226351296685 | erot = 2.67950826833977 | epot = -22.3041650189947 | etot = -16.8020216209865 +323000 ekin = 2.067323568424 | erot = 2.319752847753 | epot = -22.3338840353559 | etot = -17.9468076191789 +324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526944 | etot = -17.1367235094881 +325000 ekin = 3.45560055552843 | erot = 2.50162515355505 | epot = -22.1825527777624 | etot = -16.2253270686789 +326000 ekin = 3.51422890604519 | erot = 2.84426061018012 | epot = -22.0201095272525 | etot = -15.6616200110272 +327000 ekin = 2.63551490316295 | erot = 2.20570805472231 | epot = -21.9384479867007 | etot = -17.0972250288154 +328000 ekin = 1.8043914440792 | erot = 2.37599512200968 | epot = -21.861980397642 | etot = -17.6815938315531 +329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862112 | etot = -17.2413256079002 +330000 ekin = 1.8483425992464 | erot = 2.03367429366601 | epot = -21.768409525242 | etot = -17.8863926323296 +331000 ekin = 2.3531484336258 | erot = 1.80165819621476 | epot = -21.7197009414848 | etot = -17.5648943116443 +332000 ekin = 1.67855936307207 | erot = 2.5334121965131 | epot = -21.7336434355881 | etot = -17.5216718760029 +333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 +334000 ekin = 2.26551990081779 | erot = 2.62486254825415 | epot = -21.8794971078471 | etot = -16.9891146587751 +335000 ekin = 2.91208137486081 | erot = 3.11052870452009 | epot = -21.9161692767172 | etot = -15.8935591973363 +336000 ekin = 2.73132973682385 | erot = 2.56213100489412 | epot = -21.8312488568505 | etot = -16.5377881151325 +337000 ekin = 3.15411918141902 | erot = 3.87512819831194 | epot = -21.9061152574783 | etot = -14.8768678777473 +338000 ekin = 2.33141760424507 | erot = 2.13211945089677 | epot = -21.913746111238 | etot = -17.4502090560962 +339000 ekin = 1.71915361945719 | erot = 2.31270220754042 | epot = -21.904207477372 | etot = -17.8723516503744 +340000 ekin = 1.62199393011804 | erot = 3.16990972384471 | epot = -21.8898233676232 | etot = -17.0979197136604 +341000 ekin = 1.71588704296646 | erot = 3.17642860992459 | epot = -21.8345558128149 | etot = -16.9422401599239 +342000 ekin = 1.82178091247658 | erot = 2.58875985611024 | epot = -21.7161502950573 | etot = -17.3056095264705 +343000 ekin = 3.08559255942693 | erot = 2.94813449265471 | epot = -21.7030445300997 | etot = -15.669317478018 +344000 ekin = 2.95985387154984 | erot = 3.1154751585035 | epot = -21.6815483295521 | etot = -15.6062192994987 +345000 ekin = 2.33428072266864 | erot = 2.88044431283017 | epot = -21.6567075042343 | etot = -16.4419824687355 +346000 ekin = 2.02077664062698 | erot = 3.45936833964707 | epot = -21.5877268821218 | etot = -16.1075819018478 +347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205448 +348000 ekin = 2.79839267202794 | erot = 2.79408776517963 | epot = -21.4682057474678 | etot = -15.8757253102602 +349000 ekin = 2.33820470114614 | erot = 3.12966318670513 | epot = -21.5603039389198 | etot = -16.0924360510685 +350000 ekin = 2.22383234890832 | erot = 2.38886870388011 | epot = -21.5375784703117 | etot = -16.9248774175233 +351000 ekin = 2.33329735253339 | erot = 2.84447430695179 | epot = -21.5078106306152 | etot = -16.33003897113 +352000 ekin = 2.74923373919408 | erot = 2.76796181793625 | epot = -21.5537134920816 | etot = -16.0365179349512 +353000 ekin = 1.76111836153717 | erot = 2.12255592617518 | epot = -21.5037017999955 | etot = -17.6200275122832 +354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597364 +355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 +356000 ekin = 2.99536507165417 | erot = 3.0133786789017 | epot = -21.461213826164 | etot = -15.4524700756081 +357000 ekin = 1.79487551861702 | erot = 2.14781775756832 | epot = -21.4425100027869 | etot = -17.4998167266016 +358000 ekin = 2.06856992699964 | erot = 1.9158505155371 | epot = -21.4597512525557 | etot = -17.475330810019 +359000 ekin = 2.03457633089973 | erot = 2.13725650388114 | epot = -21.434584367242 | etot = -17.2627515324611 +360000 ekin = 2.64289898809605 | erot = 2.45722294398598 | epot = -21.3798303659973 | etot = -16.2797084339152 +361000 ekin = 2.44681633772951 | erot = 2.40323525392197 | epot = -21.4535746870958 | etot = -16.6035230954443 +362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529175 +363000 ekin = 3.23945885057604 | erot = 1.79247859381387 | epot = -21.4992698914106 | etot = -16.4673324470207 +364000 ekin = 3.01124200487831 | erot = 2.16495867321708 | epot = -21.5330648567406 | etot = -16.3568641786452 +365000 ekin = 2.51472285580867 | erot = 2.29864111879035 | epot = -21.6252096459669 | etot = -16.8118456713679 +366000 ekin = 2.59356655410022 | erot = 2.21031948632573 | epot = -21.6397726115723 | etot = -16.8358865711464 +367000 ekin = 2.23422490605626 | erot = 1.85375489374336 | epot = -21.7036464131406 | etot = -17.615666613341 +368000 ekin = 2.47747707853682 | erot = 2.36511710555106 | epot = -21.7442459693683 | etot = -16.9016517852804 +369000 ekin = 2.03854183495619 | erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954 +370000 ekin = 2.08495509326204 | erot = 2.15717784784087 | epot = -21.8579547558588 | etot = -17.6158218147559 +371000 ekin = 2.1649158804987 | erot = 2.10731342711637 | epot = -21.750730287247 | etot = -17.4785009796319 +372000 ekin = 1.83416420958724 | erot = 1.90082367490453 | epot = -21.6784224725519 | etot = -17.9434345880602 +373000 ekin = 1.97176482573297 | erot = 1.77796007890949 | epot = -21.6393712386778 | etot = -17.8896463340354 +374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453636 | etot = -16.7224048135267 +375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.4217091025191 | etot = -17.1746891572728 +376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 +377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 +378000 ekin = 2.38351514056703 | erot = 2.54156262207207 | epot = -21.3122380587448 | etot = -16.3871602961057 +379000 ekin = 2.08457212928958 | erot = 2.11819645676889 | epot = -21.2663127721437 | etot = -17.0635441860853 +380000 ekin = 2.62168026009058 | erot = 2.36576073073357 | epot = -21.2469701231192 | etot = -16.259529132295 +381000 ekin = 2.42554871977308 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 +382000 ekin = 2.04454090532126 | erot = 3.35199327879852 | epot = -21.3507561156204 | etot = -15.9542219315006 +383000 ekin = 2.57756769789846 | erot = 1.58356833947095 | epot = -21.4206473136967 | etot = -17.2595112763272 +384000 ekin = 2.32411392435712 | erot = 2.07034159075996 | epot = -21.425401700327 | etot = -17.03094618521 +385000 ekin = 1.93815279071873 | erot = 3.29970374476252 | epot = -21.4993838182002 | etot = -16.2615272827189 +386000 ekin = 2.10645704249442 | erot = 2.94380940917572 | epot = -21.5050572923383 | etot = -16.4547908406681 +387000 ekin = 2.28625118399721 | erot = 2.404880226949 | epot = -21.4350466670762 | etot = -16.74391525613 +388000 ekin = 2.84183807689895 | erot = 2.72440789072405 | epot = -21.448767296848 | etot = -15.882521329225 +389000 ekin = 3.39750799106372 | erot = 3.08194517695386 | epot = -21.6559630447603 | etot = -15.1765098767427 +390000 ekin = 2.82211920760115 | erot = 2.04880343622589 | epot = -21.7229608878358 | etot = -16.8520382440088 +391000 ekin = 2.25113345866117 | erot = 2.45876014532077 | epot = -21.7793475672488 | etot = -17.0694539632668 +392000 ekin = 2.6777973992177 | erot = 2.75278604715789 | epot = -21.9200377033298 | etot = -16.4894542569542 +393000 ekin = 2.07336639249413 | erot = 1.66102921524042 | epot = -22.0500496423094 | etot = -18.3156540345748 +394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 +395000 ekin = 2.46967791557607 | erot = 2.46187607744978 | epot = -22.0113006362931 | etot = -17.0797466432672 +396000 ekin = 3.17858061422168 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 +397000 ekin = 2.37483507726776 | erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.3282102237059 +398000 ekin = 2.29815779154461 | erot = 2.2014862703049 | epot = -21.8293641014529 | etot = -17.3297200396034 +399000 ekin = 2.66620669497936 | erot = 2.78316441348845 | epot = -21.7420307764657 | etot = -16.2926596679979 +400000 ekin = 1.8196142363994 | erot = 2.77573291920477 | epot = -21.7225828560707 | etot = -17.1272357004666 +401000 ekin = 2.39347596566753 | erot = 3.11237720134102 | epot = -21.7632198127751 | etot = -16.2573666457665 +402000 ekin = 4.01379092525261 | erot = 3.58756310879361 | epot = -21.6952307126456 | etot = -14.0938766785994 +403000 ekin = 3.64238723358271 | erot = 3.44210139074533 | epot = -21.6932224157202 | etot = -14.6087337913922 +404000 ekin = 2.52116102522202 | erot = 2.99286839639893 | epot = -21.7395466120138 | etot = -16.2255171903929 +405000 ekin = 2.80514548558626 | erot = 3.09807228440149 | epot = -21.809681120553 | etot = -15.9064633505653 +406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984468 +407000 ekin = 2.33504128016395 | erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312 +408000 ekin = 1.90942025822265 | erot = 2.20375631379574 | epot = -21.9849314014528 | etot = -17.8717548294344 +409000 ekin = 1.98818542800297 | erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019 +410000 ekin = 1.59823476401333 | erot = 1.91272967852491 | epot = -22.0830507565096 | etot = -18.5720863139714 +411000 ekin = 1.87320182179615 | erot = 2.46575148951076 | epot = -22.1911106440468 | etot = -17.8521573327399 +412000 ekin = 2.51909186028136 | erot = 2.65534868642724 | epot = -22.281680067606 | etot = -17.1072395208974 +413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.1907679968741 | etot = -16.1825907930808 +414000 ekin = 2.79014519733558 | erot = 2.7251519541093 | epot = -22.144863024243 | etot = -16.6295658727981 +415000 ekin = 2.46789019087319 | erot = 2.24891720770208 | epot = -22.1977268949425 | etot = -17.4809194963672 +416000 ekin = 3.30766536008866 | erot = 1.55878918639505 | epot = -22.1694878213559 | etot = -17.3030332748722 +417000 ekin = 3.95074944679108 | erot = 2.44780201516577 | epot = -22.1018895242095 | etot = -15.7033380622526 +418000 ekin = 2.77340936693415 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 +419000 ekin = 2.38275203991917 | erot = 2.97769109273478 | epot = -21.9010102007429 | etot = -16.5405670680889 +420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150734 +421000 ekin = 1.35294173647286 | erot = 1.7746327595132 | epot = -21.8324727162455 | etot = -18.7048982202595 +422000 ekin = 1.39101035408781 | erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588811 +423000 ekin = 1.58313118355036 | erot = 3.0798858727609 | epot = -21.9303489156376 | etot = -17.2673318593263 +424000 ekin = 2.38308976422853 | erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494403 +425000 ekin = 2.32292982636642 | erot = 2.54472792699355 | epot = -22.0461884305753 | etot = -17.1785306772154 +426000 ekin = 2.07274921207622 | erot = 3.12068562025985 | epot = -21.9899604929779 | etot = -16.7965256606419 +427000 ekin = 2.16499158921497 | erot = 2.43609860560844 | epot = -21.883756502818 | etot = -17.2826663079946 +428000 ekin = 1.81001230881454 | erot = 1.6518491031194 | epot = -21.8651168729134 | etot = -18.4032554609795 +429000 ekin = 1.67080799563552 | erot = 2.55829004033943 | epot = -21.823203822061 | etot = -17.5941057860861 +430000 ekin = 2.68658781224627 | erot = 2.8591925337156 | epot = -21.8545360487503 | etot = -16.3087557027885 +431000 ekin = 2.77334901985549 | erot = 1.57746917070686 | epot = -21.8360353910944 | etot = -17.485217200532 +432000 ekin = 2.50244674166436 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516 +433000 ekin = 1.85649371322473 | erot = 2.4917335891794 | epot = -21.7919912827364 | etot = -17.4437639803323 +434000 ekin = 2.89302367450635 | erot = 2.7989004560269 | epot = -21.923157505168 | etot = -16.2312333746348 +435000 ekin = 3.67647442700572 | erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549097 +436000 ekin = 3.05510329104703 | erot = 2.00142902882896 | epot = -22.1034257027066 | etot = -17.0468933828306 +437000 ekin = 3.2334117289381 | erot = 1.78346855436481 | epot = -22.1137020887251 | etot = -17.0968218054222 +438000 ekin = 2.86378458795303 | erot = 1.84588842157479 | epot = -22.072414124752 | etot = -17.3627411152242 +439000 ekin = 2.41407153953135 | erot = 2.70066632790346 | epot = -22.0535011599236 | etot = -16.9387632924888 +440000 ekin = 2.22110309163132 | erot = 3.0167468581899 | epot = -22.0773629228072 | etot = -16.839512972986 +441000 ekin = 2.8952003347941 | erot = 2.87911130379518 | epot = -22.2098492363511 | etot = -16.4355375977618 +442000 ekin = 2.05598301233622 | erot = 1.73562369066667 | epot = -22.2689079268812 | etot = -18.4773012238783 +443000 ekin = 1.86650631344267 | erot = 2.00816178040311 | epot = -22.3072964279925 | etot = -18.4326283341467 +444000 ekin = 2.06088560705618 | erot = 2.15265011198712 | epot = -22.3186686701219 | etot = -18.1051329510786 +445000 ekin = 2.10029110633057 | erot = 2.2800331405132 | epot = -22.3739249314238 | etot = -17.9936006845801 +446000 ekin = 2.42121462246176 | erot = 2.85365097104764 | epot = -22.4030820729314 | etot = -17.128216479422 +447000 ekin = 2.19905370994782 | erot = 2.98216231903379 | epot = -22.4760062523442 | etot = -17.2947902233625 +448000 ekin = 2.35344530580996 | erot = 2.94496431571713 | epot = -22.4927466941727 | etot = -17.1943370726456 +449000 ekin = 2.39032460069844 | erot = 2.92889137252356 | epot = -22.5027878081879 | etot = -17.1835718349659 +450000 ekin = 1.87543018481826 | erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454 +451000 ekin = 2.01850498861611 | erot = 1.92812989993404 | epot = -22.4817672986218 | etot = -18.5351324100716 +452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018 +453000 ekin = 2.0599225820261 | erot = 2.56027964608567 | epot = -22.2765869721545 | etot = -17.6563847440428 +454000 ekin = 1.47421749728914 | erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064 +455000 ekin = 1.65550022307771 | erot = 2.72165814308168 | epot = -21.9904394751434 | etot = -17.613281108984 +456000 ekin = 2.34827062603187 | erot = 2.00722438151074 | epot = -21.9105114729144 | etot = -17.5550164653718 +457000 ekin = 2.01338249991754 | erot = 2.37170378033695 | epot = -21.8819790372449 | etot = -17.4968927569904 +458000 ekin = 1.72815421955305 | erot = 2.26329746701056 | epot = -21.9116044050661 | etot = -17.9201527185024 +459000 ekin = 2.48347398227002 | erot = 2.32376196929941 | epot = -21.9949404038568 | etot = -17.1877044522874 +460000 ekin = 2.18770854699575 | erot = 2.00081662918322 | epot = -21.9585322440375 | etot = -17.7700070678586 +461000 ekin = 2.27716435663744 | erot = 2.9019565626907 | epot = -21.8877682177659 | etot = -16.7086472984378 +462000 ekin = 2.61244889701715 | erot = 1.79757533309513 | epot = -21.9143949779912 | etot = -17.5043707478789 +463000 ekin = 2.55684814656524 | erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616 +464000 ekin = 2.15312235839157 | erot = 2.38947690136822 | epot = -21.7825241097983 | etot = -17.2399248500385 +465000 ekin = 2.5257577253008 | erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744 +466000 ekin = 1.97943618964772 | erot = 2.88688528337621 | epot = -21.7222514097774 | etot = -16.8559299367535 +467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978 +468000 ekin = 1.09823854644375 | erot = 3.35073251937299 | epot = -21.8523811012329 | etot = -17.4034100354162 +469000 ekin = 1.70229597385131 | erot = 2.7588984072639 | epot = -21.8665756757502 | etot = -17.405381294635 +470000 ekin = 1.85844768422772 | erot = 2.8706546217625 | epot = -21.9036130079376 | etot = -17.1745107019474 +471000 ekin = 2.74399539924327 | erot = 2.34943354955083 | epot = -21.9543989717239 | etot = -16.8609700229298 +472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149 +473000 ekin = 2.29380642077304 | erot = 2.07595163501546 | epot = -22.0706135180041 | etot = -17.7008554622156 +474000 ekin = 2.22690782122656 | erot = 2.1647059901395 | epot = -22.0704871162386 | etot = -17.6788733048726 +475000 ekin = 2.4978679533329 | erot = 2.09510196885223 | epot = -22.0509742163569 | etot = -17.4580042941718 +476000 ekin = 2.20264299239668 | erot = 1.76757923556403 | epot = -21.9427521555982 | etot = -17.9725299276375 +477000 ekin = 2.45872237399503 | erot = 2.38426997478539 | epot = -21.9051474088983 | etot = -17.0621550601178 +478000 ekin = 1.89905964030889 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 +479000 ekin = 2.27133902137491 | erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291 +480000 ekin = 1.67015605151468 | erot = 2.76560365045837 | epot = -21.8968158425889 | etot = -17.4610561406158 +481000 ekin = 1.81882995680354 | erot = 2.94136105971067 | epot = -21.8571304925407 | etot = -17.0969394760265 +482000 ekin = 2.15305069632653 | erot = 2.07327897823918 | epot = -21.8152992914385 | etot = -17.5889696168728 +483000 ekin = 1.50004535981758 | erot = 1.99364343935404 | epot = -21.7843644990947 | etot = -18.2906756999231 +484000 ekin = 1.85234844255529 | erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835 +485000 ekin = 1.64682178328831 | erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405 +486000 ekin = 1.86104257115938 | erot = 2.15995925522771 | epot = -21.8879397421696 | etot = -17.8669379157825 +487000 ekin = 2.34639026339217 | erot = 3.11622773972825 | epot = -21.9707194220382 | etot = -16.5081014189178 +488000 ekin = 2.27484994031488 | erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841 +489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.8600861168089 | etot = -16.9112666415526 +490000 ekin = 2.12976254880773 | erot = 3.54525746010289 | epot = -21.7617637919249 | etot = -16.0867437830143 +491000 ekin = 2.20850764560417 | erot = 2.48919239454317 | epot = -21.6468680069132 | etot = -16.9491679667658 +492000 ekin = 2.43957739853024 | erot = 2.76323186690378 | epot = -21.6230951653168 | etot = -16.4202858998828 +493000 ekin = 1.79391622496105 | erot = 2.29052518470042 | epot = -21.6945975278841 | etot = -17.6101561182226 +494000 ekin = 2.11542949642227 | erot = 3.01313865872481 | epot = -21.7637004472039 | etot = -16.6351322920568 +495000 ekin = 2.1568591957283 | erot = 2.49005677705245 | epot = -21.8783556810053 | etot = -17.2314397082246 +496000 ekin = 2.06037552826019 | erot = 2.60698629104699 | epot = -21.9276220332962 | etot = -17.260260213989 +497000 ekin = 2.52228141248763 | erot = 1.710130192768 | epot = -21.8769629373864 | etot = -17.6445513321307 +498000 ekin = 2.15394500805411 | erot = 1.78777085700022 | epot = -21.8243748366056 | etot = -17.8826589715513 +499000 ekin = 3.01296343053108 | erot = 1.73934813146708 | epot = -21.8392632680439 | etot = -17.0869517060458 +500000 ekin = 2.76642119718551 | erot = 2.50182215373002 | epot = -21.830671988603 | etot = -16.5624286376875 +501000 ekin = 2.69367571720338 | erot = 2.99042817784739 | epot = -21.7039103667138 | etot = -16.0198064716631 +502000 ekin = 1.91666556639459 | erot = 3.89815239299714 | epot = -21.5845300715443 | etot = -15.7697121121525 +503000 ekin = 1.80513448090424 | erot = 2.94463129244922 | epot = -21.408846856306 | etot = -16.6590810829525 +504000 ekin = 1.70082883689617 | erot = 3.04312463877848 | epot = -21.3315058298563 | etot = -16.5875523541817 +505000 ekin = 2.75953000022913 | erot = 2.14635942194519 | epot = -21.3525103549444 | etot = -16.4466209327701 +506000 ekin = 2.29728093923375 | erot = 2.04403144683579 | epot = -21.3794572010067 | etot = -17.0381448149372 +507000 ekin = 3.17636857959624 | erot = 2.42164349794529 | epot = -21.4731108320934 | etot = -15.8750987545519 +508000 ekin = 2.53590109429522 | erot = 2.52790695399208 | epot = -21.6300410847596 | etot = -16.5662330364723 +509000 ekin = 2.12748393236722 | erot = 2.83071060777933 | epot = -21.7781347526393 | etot = -16.8199402124927 +510000 ekin = 2.16138023827908 | erot = 1.44739524871434 | epot = -21.8661383228762 | etot = -18.2573628358828 +511000 ekin = 2.5432337386743 | erot = 2.77108674378182 | epot = -21.9670096484361 | etot = -16.65268916598 +512000 ekin = 2.32820226144235 | erot = 2.8042493163404 | epot = -22.0177071813425 | etot = -16.8852556035598 +513000 ekin = 2.47700215188743 | erot = 2.17127792631492 | epot = -22.0110285387343 | etot = -17.3627484605319 +514000 ekin = 2.76651136580707 | erot = 2.55680467976047 | epot = -22.0909970005814 | etot = -16.7676809550138 +515000 ekin = 2.5202331965388 | erot = 1.82499891391154 | epot = -22.1712715169565 | etot = -17.8260394065062 +516000 ekin = 2.81741012640848 | erot = 2.22255273815334 | epot = -22.2621950124766 | etot = -17.2222321479148 +517000 ekin = 2.03287831599844 | erot = 2.04932227860395 | epot = -22.2794486174447 | etot = -18.1972480228423 +518000 ekin = 2.18753527424292 | erot = 2.76011341951323 | epot = -22.2667176836093 | etot = -17.3190689898532 +519000 ekin = 2.23127004412533 | erot = 2.23036422155453 | epot = -22.3641437250361 | etot = -17.9025094593562 +520000 ekin = 1.88835704965194 | erot = 2.20137678015021 | epot = -22.4547788180201 | etot = -18.365044988218 +521000 ekin = 2.57911594310157 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 +522000 ekin = 3.47551915105823 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455956 +523000 ekin = 2.84545293485784 | erot = 2.47507537559667 | epot = -22.727728352182 | etot = -17.4072000417275 +524000 ekin = 2.40278895519472 | erot = 2.37529684497552 | epot = -22.6643160930411 | etot = -17.8862302928709 +525000 ekin = 1.59507033575009 | erot = 2.61508341973268 | epot = -22.5633164974795 | etot = -18.3531627419968 +526000 ekin = 1.67007684014044 | erot = 1.59545284095808 | epot = -22.511319978416 | etot = -19.2457902973175 +527000 ekin = 2.19667533945247 | erot = 1.93330231246752 | epot = -22.4181345854017 | etot = -18.2881569334817 +528000 ekin = 2.6386695788743 | erot = 2.84200507572115 | epot = -22.4271496272375 | etot = -16.946474972642 +529000 ekin = 2.71685924097597 | erot = 3.01195511036354 | epot = -22.4607209136928 | etot = -16.7319065623533 +530000 ekin = 2.59646038482582 | erot = 2.1317692819235 | epot = -22.3209630404852 | etot = -17.5927333737358 +531000 ekin = 2.96818211550215 | erot = 2.35836906019033 | epot = -22.2240561584028 | etot = -16.8975049827103 +532000 ekin = 2.54400448114086 | erot = 2.32266423688292 | epot = -22.2383323718678 | etot = -17.3716636538441 +533000 ekin = 2.47235456553948 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 +534000 ekin = 2.104894788263 | erot = 2.03894640697441 | epot = -22.2624131617689 | etot = -18.1185719665315 +535000 ekin = 3.76811893478762 | erot = 2.64694643296526 | epot = -22.2342741399369 | etot = -15.819208772184 +536000 ekin = 2.78932048770646 | erot = 1.95046774407585 | epot = -22.1710588414062 | etot = -17.4312706096239 +537000 ekin = 2.84547413963846 | erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.610235762817 +538000 ekin = 2.67615418297317 | erot = 2.08962546790895 | epot = -21.9560559397441 | etot = -17.190276288862 +539000 ekin = 2.73041224389434 | erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748 +540000 ekin = 2.45513520817505 | erot = 2.4980712479617 | epot = -22.1997448500024 | etot = -17.2465383938656 +541000 ekin = 3.48268229748523 | erot = 2.77797330372245 | epot = -22.2939060084685 | etot = -16.0332504072608 +542000 ekin = 2.48960436886327 | erot = 2.87332479229809 | epot = -22.3004887690915 | etot = -16.9375596079301 +543000 ekin = 2.34699181381528 | erot = 2.86167842257193 | epot = -22.3027783678197 | etot = -17.0941081314325 +544000 ekin = 2.22918134297116 | erot = 1.4682792461716 | epot = -22.2757921511235 | etot = -18.5783315619807 +545000 ekin = 2.45393652663684 | erot = 2.14178562937392 | epot = -22.2696521197313 | etot = -17.6739299637206 +546000 ekin = 1.98434977645849 | erot = 2.24144093113159 | epot = -22.232171992891 | etot = -18.0063812853009 +547000 ekin = 2.56230350196472 | erot = 1.8957462591202 | epot = -22.2013923967025 | etot = -17.7433426356176 +548000 ekin = 1.72907614338158 | erot = 1.64127030305735 | epot = -22.1897325934373 | etot = -18.8193861469984 +549000 ekin = 1.95696682165776 | erot = 2.64539988943055 | epot = -22.3281210018679 | etot = -17.7257542907796 +550000 ekin = 1.80672944936439 | erot = 1.58554489058937 | epot = -22.4379557312283 | etot = -19.0456813912745 +551000 ekin = 2.19785864069661 | erot = 2.26344341600386 | epot = -22.4944444264338 | etot = -18.0331423697333 +552000 ekin = 2.074442528674 | erot = 2.49246441473273 | epot = -22.5313734934249 | etot = -17.9644665500182 +553000 ekin = 2.94841939583913 | erot = 2.1230978630074 | epot = -22.5870982488507 | etot = -17.5155809900042 +554000 ekin = 2.86687820100223 | erot = 1.9428729838172 | epot = -22.755332978123 | etot = -17.9455817933036 +555000 ekin = 2.43102414091851 | erot = 2.28708167460996 | epot = -22.8409516497233 | etot = -18.1228458341949 +556000 ekin = 2.31020008885682 | erot = 2.55815314755913 | epot = -22.8777743355338 | etot = -18.0094210991179 +557000 ekin = 2.81359485404958 | erot = 1.42586137655665 | epot = -22.93912738 | etot = -18.6996711493938 +558000 ekin = 2.7970970853355 | erot = 1.99545051650404 | epot = -22.9823826800611 | etot = -18.1898350782216 +559000 ekin = 3.34842854089643 | erot = 2.30939572175805 | epot = -23.0558646505447 | etot = -17.3980403878902 +560000 ekin = 3.12583165184862 | erot = 2.33613566970363 | epot = -23.0537007225862 | etot = -17.591733401034 +561000 ekin = 2.9127609673679 | erot = 2.07459481236913 | epot = -22.982260765434 | etot = -17.994904985697 +562000 ekin = 3.33017095598494 | erot = 2.52215992853225 | epot = -22.8889363116257 | etot = -17.0366054271086 +563000 ekin = 2.70200701416854 | erot = 1.64770113379199 | epot = -22.8712722594835 | etot = -18.521564111523 +564000 ekin = 2.82953631474813 | erot = 2.52900560163798 | epot = -22.8387855460795 | etot = -17.4802436296934 +565000 ekin = 2.67999888917708 | erot = 2.05091800967453 | epot = -22.7937507048715 | etot = -18.0628338060199 +566000 ekin = 2.32986557500305 | erot = 2.16379904557213 | epot = -22.8028233873669 | etot = -18.3091587667917 +567000 ekin = 1.92319601586312 | erot = 2.83258522428556 | epot = -22.7588270107033 | etot = -18.0030457705546 +568000 ekin = 2.1767237164987 | erot = 2.23391201707386 | epot = -22.7857243432792 | etot = -18.3750886097066 +569000 ekin = 2.44197408396629 | erot = 2.6515953630557 | epot = -22.7197314796374 | etot = -17.6261620326154 +570000 ekin = 2.43177406209051 | erot = 1.89764945519458 | epot = -22.6963472615904 | etot = -18.3669237443054 +571000 ekin = 2.86160521289847 | erot = 2.96804382024775 | epot = -22.6961835038031 | etot = -16.8665344706569 +572000 ekin = 1.92662919536387 | erot = 3.79135909534691 | epot = -22.6587081618987 | etot = -16.940719871188 +573000 ekin = 2.40137439242946 | erot = 2.29982613356341 | epot = -22.6365074046858 | etot = -17.935306878693 +574000 ekin = 1.68882589350908 | erot = 2.3209740449249 | epot = -22.6783832960445 | etot = -18.6685833576105 +575000 ekin = 1.85490665091732 | erot = 1.8564080891142 | epot = -22.7444448136904 | etot = -19.0331300736588 +576000 ekin = 3.24775679594035 | erot = 2.9556926821431 | epot = -22.6991990620437 | etot = -16.4957495839603 +577000 ekin = 2.89423151645282 | erot = 2.87486712706735 | epot = -22.628436560802 | etot = -16.8593379172818 +578000 ekin = 2.4046091667757 | erot = 2.78216711024699 | epot = -22.4348874817265 | etot = -17.2481112047039 +579000 ekin = 2.40580528046576 | erot = 1.9955781448253 | epot = -22.288913673667 | etot = -17.887530248376 +580000 ekin = 2.69817090358906 | erot = 1.94741864170502 | epot = -22.1754486864787 | etot = -17.5298591411846 +581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035027 +582000 ekin = 2.33869527454826 | erot = 3.07898324506955 | epot = -21.9478320300713 | etot = -16.5301535104535 +583000 ekin = 2.23428959741495 | erot = 2.68476693088864 | epot = -21.837983720672 | etot = -16.9189271923684 +584000 ekin = 2.94321016295282 | erot = 2.59995039730549 | epot = -21.7517635625832 | etot = -16.2086030023248 +585000 ekin = 2.36063475490835 | erot = 2.49112677628938 | epot = -21.7173359488816 | etot = -16.8655744176839 +586000 ekin = 3.56583702163525 | erot = 2.02487858259688 | epot = -21.7707868137138 | etot = -16.1800712094817 +587000 ekin = 3.53727585853243 | erot = 1.9725893265202 | epot = -21.7665121756112 | etot = -16.2566469905585 +588000 ekin = 2.82339556293757 | erot = 1.59340504807046 | epot = -21.7545319340972 | etot = -17.3377313230892 +589000 ekin = 2.31627310139818 | erot = 2.20582604523299 | epot = -21.8199173705563 | etot = -17.2978182239252 +590000 ekin = 2.57616671531331 | erot = 1.72768273328208 | epot = -21.8427138199642 | etot = -17.5388643713688 +591000 ekin = 1.91473306171853 | erot = 3.80604384238379 | epot = -21.9351393124187 | etot = -16.2143624083164 +592000 ekin = 2.11222958764659 | erot = 2.84208333850205 | epot = -21.9639458839076 | etot = -17.0096329577589 +593000 ekin = 1.66462149590471 | erot = 2.46217253451014 | epot = -21.9921445323971 | etot = -17.8653505019822 +594000 ekin = 1.86314045588476 | erot = 2.37275936142268 | epot = -22.1149191228505 | etot = -17.879019305543 +595000 ekin = 1.6397125755004 | erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895 +596000 ekin = 1.86247376576131 | erot = 1.5693809542787 | epot = -22.4014957466218 | etot = -18.9696410265818 +597000 ekin = 2.210739014067 | erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312 +598000 ekin = 1.8660134932493 | erot = 3.02311727399809 | epot = -22.5165298316334 | etot = -17.627399064386 +599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 +600000 ekin = 2.65062163067179 | erot = 2.14533898812782 | epot = -22.4620537969303 | etot = -17.6660931781307 +601000 ekin = 2.97018864875202 | erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554 +602000 ekin = 2.93416893709001 | erot = 2.68627449040958 | epot = -22.2245183728173 | etot = -16.6040749453177 +603000 ekin = 2.5987545006459 | erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744 +604000 ekin = 1.79059859762797 | erot = 2.11515305424796 | epot = -22.1931056020217 | etot = -18.2873539501458 +605000 ekin = 1.82914051863723 | erot = 2.27656979248766 | epot = -22.2183915784731 | etot = -18.1126812673482 +606000 ekin = 2.33864125390345 | erot = 2.204164937778 | epot = -22.1617656383863 | etot = -17.6189594467048 +607000 ekin = 2.72666217259876 | erot = 2.97710334336218 | epot = -22.1572786906588 | etot = -16.4535131746978 +608000 ekin = 2.45226937954678 | erot = 2.41232790919959 | epot = -22.1263051367364 | etot = -17.2617078479901 +609000 ekin = 1.91032127854288 | erot = 2.62712516529567 | epot = -22.0127581830193 | etot = -17.4753117391807 +610000 ekin = 3.01319055031108 | erot = 2.17098104720965 | epot = -21.930499629869 | etot = -16.7463280323483 +611000 ekin = 2.44410994437293 | erot = 2.75159061185424 | epot = -21.9258193850468 | etot = -16.7301188288197 +612000 ekin = 2.50271115837174 | erot = 2.16817640692169 | epot = -21.9676183236645 | etot = -17.2967307583711 +613000 ekin = 3.01842230632868 | erot = 2.12784419676567 | epot = -22.0277467117807 | etot = -16.8814802086864 +614000 ekin = 2.25331711369829 | erot = 2.99334048390158 | epot = -22.0701464667307 | etot = -16.8234888691309 +615000 ekin = 1.66376443031995 | erot = 2.63613776051569 | epot = -21.9985978951916 | etot = -17.698695704356 +616000 ekin = 1.89454248699046 | erot = 2.87318355169532 | epot = -22.0041678369046 | etot = -17.2364417982189 +617000 ekin = 2.14789714287838 | erot = 2.51249074123957 | epot = -22.0251474680604 | etot = -17.3647595839425 +618000 ekin = 3.11174934178844 | erot = 2.74374306269141 | epot = -21.980284295602 | etot = -16.1247918911221 +619000 ekin = 3.41036213968179 | erot = 2.10616794159728 | epot = -21.9557959924962 | etot = -16.4392659112171 +620000 ekin = 4.28430989238205 | erot = 2.19572475327593 | epot = -21.9033881020935 | etot = -15.4233534564355 +621000 ekin = 3.095687767491 | erot = 2.55794040804605 | epot = -21.8286763731363 | etot = -16.1750481975993 +622000 ekin = 2.76030419206697 | erot = 2.60754397958254 | epot = -21.7459002641757 | etot = -16.3780520925262 +623000 ekin = 2.87269212022169 | erot = 2.90401311950186 | epot = -21.5853226709315 | etot = -15.8086174312079 +624000 ekin = 2.01889500087932 | erot = 3.41825755609791 | epot = -21.4095311686242 | etot = -15.972378611647 +625000 ekin = 2.87966631754697 | erot = 2.69115421564283 | epot = -21.2859406043045 | etot = -15.7151200711147 +626000 ekin = 2.56087279949319 | erot = 2.15801254335177 | epot = -21.2329175358055 | etot = -16.5140321929606 +627000 ekin = 2.30197939613517 | erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569 +628000 ekin = 2.23988628353727 | erot = 2.75332535542195 | epot = -21.4558642198861 | etot = -16.4626525809268 +629000 ekin = 2.20891060851904 | erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953 +630000 ekin = 2.48711004105954 | erot = 2.14055508379566 | epot = -21.6286281269545 | etot = -17.0009630020993 +631000 ekin = 2.05035510102044 | erot = 1.78519131042561 | epot = -21.633635046353 | etot = -17.798088634907 +632000 ekin = 1.65439924450982 | erot = 3.28310987077496 | epot = -21.6999899301469 | etot = -16.7624808148621 +633000 ekin = 2.34657988531209 | erot = 2.34109631044869 | epot = -21.8317647703271 | etot = -17.1440885745664 +634000 ekin = 2.31570267703931 | erot = 2.471293173825 | epot = -21.8814211467029 | etot = -17.0944252958386 +635000 ekin = 1.99068848818427 | erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227 +636000 ekin = 2.5015676385862 | erot = 2.48847742334419 | epot = -21.8752689055209 | etot = -16.8852238435905 +637000 ekin = 2.76558055064046 | erot = 2.80410341825293 | epot = -21.7874464522772 | etot = -16.2177624833838 +638000 ekin = 2.45488734924466 | erot = 2.81516363335622 | epot = -21.897362338598 | etot = -16.6273113559971 +639000 ekin = 1.89221088715375 | erot = 2.13319565970052 | epot = -21.932098303477 | etot = -17.9066917566227 +640000 ekin = 2.12173400886946 | erot = 3.32302167857403 | epot = -21.8808288554836 | etot = -16.4360731680401 +641000 ekin = 2.09554541112562 | erot = 2.23098450754968 | epot = -21.9203390995502 | etot = -17.5938091808749 +642000 ekin = 2.28696138506763 | erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749517 +643000 ekin = 2.74450005384908 | erot = 2.20403941809548 | epot = -21.9235240791533 | etot = -16.9749846072088 +644000 ekin = 2.87909523138453 | erot = 3.40688779630214 | epot = -21.9417833997402 | etot = -15.6558003720535 +645000 ekin = 2.38284095628021 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.339329976396 +646000 ekin = 2.68568471833193 | erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848 +647000 ekin = 2.44462012552757 | erot = 2.00446720103467 | epot = -21.4974635292911 | etot = -17.0483762027288 +648000 ekin = 2.22150753159449 | erot = 1.69679185313772 | epot = -21.5947311257684 | etot = -17.6764317410362 +649000 ekin = 2.55943952639507 | erot = 1.77203724563615 | epot = -22.016770390185 | etot = -17.6852936181538 +650000 ekin = 2.7234725572106 | erot = 2.20418229003755 | epot = -22.1594214535889 | etot = -17.2317666063407 +651000 ekin = 2.25383373914402 | erot = 3.26326768595798 | epot = -22.2274805933885 | etot = -16.7103791682865 +652000 ekin = 2.35810253390822 | erot = 2.29591208392313 | epot = -22.2332195197311 | etot = -17.5792049018997 +653000 ekin = 2.06421004499471 | erot = 2.1417184547457 | epot = -22.2265612208312 | etot = -18.0206327210908 +654000 ekin = 2.30460304373657 | erot = 1.85567946278894 | epot = -22.2521914868228 | etot = -18.0919089802973 +655000 ekin = 2.11188824015111 | erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803 +656000 ekin = 2.44561836830367 | erot = 2.32567811025775 | epot = -22.1872376286341 | etot = -17.4159411500727 +657000 ekin = 2.45751083141108 | erot = 2.86439216413734 | epot = -22.1805503246548 | etot = -16.8586473291064 +658000 ekin = 2.49955432693124 | erot = 2.85472680235227 | epot = -22.1390040132353 | etot = -16.7847228839518 +659000 ekin = 3.37980090980363 | erot = 2.77552992994233 | epot = -21.9898923341708 | etot = -15.8345614944249 +660000 ekin = 2.6941462621918 | erot = 1.99094454704574 | epot = -21.839770569098 | etot = -17.1546797598605 +661000 ekin = 2.21049176877594 | erot = 2.52393650500608 | epot = -21.6857326790217 | etot = -16.9513044052397 +662000 ekin = 2.06962867519899 | erot = 2.53976085175021 | epot = -21.6239147287108 | etot = -17.0145252017616 +663000 ekin = 2.27770295544224 | erot = 2.30124717941155 | epot = -21.5870186127932 | etot = -17.0080684779394 +664000 ekin = 2.39061717453214 | erot = 1.87616423363735 | epot = -21.4930500427881 | etot = -17.2262686346187 +665000 ekin = 2.66924405123179 | erot = 2.29240983153227 | epot = -21.4402310096658 | etot = -16.4785771269017 +666000 ekin = 1.66318176263893 | erot = 2.30827907651666 | epot = -21.3477804932103 | etot = -17.3763196540548 +667000 ekin = 1.65573830146343 | erot = 2.8261361193353 | epot = -21.2651811028886 | etot = -16.7833066820899 +668000 ekin = 2.50126196238916 | erot = 3.29062396521939 | epot = -21.1310768281354 | etot = -15.3391909005269 +669000 ekin = 1.61008562219097 | erot = 2.65727107854378 | epot = -21.0513800034042 | etot = -16.7840233026694 +670000 ekin = 2.21851826153844 | erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439 +671000 ekin = 2.25905318343359 | erot = 2.15965495575029 | epot = -20.920836534986 | etot = -16.5021283958021 +672000 ekin = 1.93426342346647 | erot = 1.65365047668441 | epot = -20.8333028169839 | etot = -17.245388916833 +673000 ekin = 1.880896686753 | erot = 2.07483128120029 | epot = -20.79952620348 | etot = -16.8437982355267 +674000 ekin = 2.06783468057301 | erot = 2.16234064938726 | epot = -20.8176950919606 | etot = -16.5875197620003 +675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671 +676000 ekin = 2.44687523374789 | erot = 2.77932995735251 | epot = -20.8513819036485 | etot = -15.6251767125481 +677000 ekin = 2.18851088067448 | erot = 2.6192892566419 | epot = -20.8589021998565 | etot = -16.0511020625401 +678000 ekin = 2.13451298865477 | erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164 +679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621706 +680000 ekin = 2.0771745141444 | erot = 2.68436897198806 | epot = -20.6512705044545 | etot = -15.889727018322 +681000 ekin = 2.16836766753576 | erot = 1.82666294843077 | epot = -20.7392652191906 | etot = -16.744234603224 +682000 ekin = 3.01810965188601 | erot = 2.39774897550361 | epot = -20.7185667085479 | etot = -15.3027080811583 +683000 ekin = 2.84169666492797 | erot = 2.09885122074905 | epot = -20.7261705834808 | etot = -15.7856226978037 +684000 ekin = 1.9625035286937 | erot = 2.99543980855394 | epot = -20.7697045673731 | etot = -15.8117612301254 +685000 ekin = 1.50086016290167 | erot = 2.04478648729578 | epot = -20.7788952528481 | etot = -17.2332486026506 +686000 ekin = 2.3009298353038 | erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.9119848502341 +687000 ekin = 1.86053862979306 | erot = 2.84846934037481 | epot = -20.7009117540898 | etot = -15.9919037839219 +688000 ekin = 2.56859020075852 | erot = 2.23263295871676 | epot = -20.6563366249257 | etot = -15.8551134654504 +689000 ekin = 2.7493014170063 | erot = 2.68327386026116 | epot = -20.8092642099637 | etot = -15.3766889326963 +690000 ekin = 2.67477310841297 | erot = 2.52397256899153 | epot = -21.0730303416649 | etot = -15.8742846642604 +691000 ekin = 2.28465281003006 | erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848897 +692000 ekin = 2.42087744380444 | erot = 3.24812320332686 | epot = -21.2665776826931 | etot = -15.5975770355618 +693000 ekin = 2.37642605279041 | erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818 +694000 ekin = 2.69750178365984 | erot = 2.53085866970816 | epot = -21.521485598392 | etot = -16.293125145024 +695000 ekin = 2.49230316198816 | erot = 1.18105864485318 | epot = -21.6959912399269 | etot = -18.0226294330856 +696000 ekin = 1.86075498586631 | erot = 1.46501529683133 | epot = -21.6808441671222 | etot = -18.3550738844245 +697000 ekin = 2.40460770445908 | erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578 +698000 ekin = 2.32098148261586 | erot = 1.91506962097515 | epot = -21.7787361369849 | etot = -17.5426850333939 +699000 ekin = 2.44943497732062 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 +700000 ekin = 2.13119890669415 | erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206 +701000 ekin = 2.15013169314239 | erot = 2.18565847708907 | epot = -21.5488216255628 | etot = -17.2130314553313 +702000 ekin = 1.57482438035702 | erot = 1.99931097090508 | epot = -21.5047640382371 | etot = -17.930628686975 +703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758434 | etot = -17.2604021847803 +704000 ekin = 2.82144699483839 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 +705000 ekin = 2.81019786745821 | erot = 2.16662483548889 | epot = -21.497690476826 | etot = -16.5208677738789 +706000 ekin = 1.97639068263159 | erot = 2.31468002405233 | epot = -21.494117475981 | etot = -17.2030467692971 +707000 ekin = 1.90740387464487 | erot = 2.04436544372037 | epot = -21.5505486138142 | etot = -17.5987792954489 +708000 ekin = 2.4927128838246 | erot = 2.15829540621563 | epot = -21.5728746117359 | etot = -16.9218663216957 +709000 ekin = 2.89296518644075 | erot = 2.58120965850485 | epot = -21.6152997801578 | etot = -16.1411249352122 +710000 ekin = 2.18515172086139 | erot = 2.27924743097097 | epot = -21.5865916502444 | etot = -17.122192498412 +711000 ekin = 2.31589231212299 | erot = 1.40143925977899 | epot = -21.6089597508522 | etot = -17.8916281789502 +712000 ekin = 2.55835611026778 | erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328 +713000 ekin = 1.95615391137192 | erot = 2.3180685223896 | epot = -21.8059432402922 | etot = -17.5317208065307 +714000 ekin = 2.56238583099812 | erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597481 +715000 ekin = 2.42321114653449 | erot = 3.74023135295615 | epot = -21.8498336266088 | etot = -15.6863911271181 +716000 ekin = 2.83316600532177 | erot = 2.84850242081136 | epot = -21.7640231598546 | etot = -16.0823547337214 +717000 ekin = 3.45113934412558 | erot = 3.20598462177201 | epot = -21.667790662391 | etot = -15.0106666964934 +718000 ekin = 3.10736232683018 | erot = 3.94031338601797 | epot = -21.5629179727886 | etot = -14.5152422599405 +719000 ekin = 2.38564322644681 | erot = 2.95089811755838 | epot = -21.5481188237003 | etot = -16.2115774796951 +720000 ekin = 2.22543420991222 | erot = 3.14305432696276 | epot = -21.5381615962024 | etot = -16.1696730593274 +721000 ekin = 1.71709109813907 | erot = 2.23939430363989 | epot = -21.4645851946691 | etot = -17.5080997928902 +722000 ekin = 1.93213958129581 | erot = 2.81573218276728 | epot = -21.4896847080113 | etot = -16.7418129439482 +723000 ekin = 2.3814534534689 | erot = 2.55666957995948 | epot = -21.4374887927968 | etot = -16.4993657593684 +724000 ekin = 1.74740284448188 | erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886 +725000 ekin = 2.29233638352032 | erot = 2.9526701477774 | epot = -21.4751392844086 | etot = -16.2301327531109 +726000 ekin = 1.63503646092182 | erot = 2.30649262262117 | epot = -21.5156851039584 | etot = -17.5741560204154 +727000 ekin = 2.46705454176008 | erot = 3.19802987014479 | epot = -21.5382715508196 | etot = -15.8731871389148 +728000 ekin = 2.21709576272191 | erot = 2.16616227421244 | epot = -21.5244744557248 | etot = -17.1412164187904 +729000 ekin = 1.89396537247993 | erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563 +730000 ekin = 1.78155182892059 | erot = 2.15399661961713 | epot = -21.5594738957829 | etot = -17.6239254472452 +731000 ekin = 2.16713092512296 | erot = 2.96875570154118 | epot = -21.4952326145865 | etot = -16.3593459879223 +732000 ekin = 2.40927355189018 | erot = 2.27189990077002 | epot = -21.3831563581627 | etot = -16.7019829055024 +733000 ekin = 3.04824198143784 | erot = 2.57289903054807 | epot = -21.429005165309 | etot = -15.8078641533231 +734000 ekin = 2.36703883022855 | erot = 2.04468815017469 | epot = -21.4926214065432 | etot = -17.0808944261399 +735000 ekin = 2.13292788677937 | erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303 +736000 ekin = 2.13562110082196 | erot = 3.45795834862287 | epot = -21.6515763333194 | etot = -16.0579968838746 +737000 ekin = 1.73550703692746 | erot = 3.58781244645382 | epot = -21.6785680654269 | etot = -16.3552485820456 +738000 ekin = 2.01136680767019 | erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116196 +739000 ekin = 1.85122466968333 | erot = 2.19323904324285 | epot = -21.7211705032462 | etot = -17.6767067903201 +740000 ekin = 2.84677298867337 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.108463395249 +741000 ekin = 2.47281769013274 | erot = 2.90867674862121 | epot = -21.8038806031312 | etot = -16.4223861643772 +742000 ekin = 2.74212748781964 | erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083 +743000 ekin = 2.23337436613032 | erot = 3.20752099935254 | epot = -22.0769938861091 | etot = -16.6360985206262 +744000 ekin = 2.01007582963959 | erot = 3.79208398827071 | epot = -22.1581491314472 | etot = -16.3559893135369 +745000 ekin = 3.14168435406402 | erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262642 +746000 ekin = 2.96147960587595 | erot = 2.64919778641529 | epot = -22.131657657659 | etot = -16.5209802653678 +747000 ekin = 2.31713973406909 | erot = 2.0538838502724 | epot = -22.1362115743712 | etot = -17.7651879900297 +748000 ekin = 2.36228107661837 | erot = 2.41530550223615 | epot = -22.1703943251347 | etot = -17.3928077462802 +749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357978 | etot = -17.3264458090308 +750000 ekin = 1.65834656870048 | erot = 2.38415657369843 | epot = -22.2465520170919 | etot = -18.204048874693 +751000 ekin = 1.79302728344389 | erot = 2.827102160061 | epot = -22.3488339479635 | etot = -17.7287045044586 +752000 ekin = 1.35555517803007 | erot = 1.46019783589209 | epot = -22.4342877547318 | etot = -19.6185347408096 +753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636 +754000 ekin = 1.74745498380874 | erot = 2.73612011854199 | epot = -22.2852965474798 | etot = -17.8017214451291 +755000 ekin = 2.39590781949902 | erot = 2.41019902787154 | epot = -22.2066358684386 | etot = -17.400529021068 +756000 ekin = 1.83745653598818 | erot = 2.79024351605605 | epot = -22.133592240187 | etot = -17.5058921881428 +757000 ekin = 1.97281200687049 | erot = 2.57792722235948 | epot = -22.0604464398181 | etot = -17.5097072105881 +758000 ekin = 1.18945619136922 | erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196 +759000 ekin = 2.16230453116658 | erot = 1.39722896511084 | epot = -22.0003304659983 | etot = -18.4407969697208 +760000 ekin = 2.57253050230035 | erot = 2.33269711137819 | epot = -22.0357457302398 | etot = -17.1305181165612 +761000 ekin = 2.08545216810511 | erot = 2.24940559703297 | epot = -22.1132097744113 | etot = -17.7783520092733 +762000 ekin = 2.13509249172209 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 +763000 ekin = 2.42851727622128 | erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626 +764000 ekin = 2.84703530894743 | erot = 2.79172375883345 | epot = -22.2143624032421 | etot = -16.5756033354612 +765000 ekin = 1.81325658345262 | erot = 2.77448180912351 | epot = -22.1194010453623 | etot = -17.5316626527862 +766000 ekin = 2.64831101430988 | erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258 +767000 ekin = 2.58949745571041 | erot = 2.86718473216884 | epot = -21.9087370669524 | etot = -16.4520548790732 +768000 ekin = 1.86313167956692 | erot = 2.78552244417217 | epot = -21.9381577980074 | etot = -17.2895036742683 +769000 ekin = 2.40162376419982 | erot = 2.31402374045875 | epot = -22.0373843590672 | etot = -17.3217368544087 +770000 ekin = 2.49146487205159 | erot = 3.23101926076328 | epot = -22.1439576198693 | etot = -16.4214734870544 +771000 ekin = 2.33226337742861 | erot = 2.27787220200643 | epot = -22.1812213688414 | etot = -17.5710857894063 +772000 ekin = 2.28990016215835 | erot = 2.99389364569332 | epot = -22.2765115340955 | etot = -16.9927177262439 +773000 ekin = 2.23002457595115 | erot = 1.82240115552767 | epot = -22.3379686916384 | etot = -18.2855429601596 +774000 ekin = 2.82350297312971 | erot = 2.21054815770298 | epot = -22.331524297742 | etot = -17.2974731669093 +775000 ekin = 1.82305982105504 | erot = 1.87100336542221 | epot = -22.2729891281483 | etot = -18.578925941671 +776000 ekin = 1.39169167990077 | erot = 3.16027505319296 | epot = -22.2459295451276 | etot = -17.6939628120339 +777000 ekin = 1.6265637770548 | erot = 2.80881827044756 | epot = -22.1611617112313 | etot = -17.7257796637289 +778000 ekin = 1.49436478903862 | erot = 2.24161236856226 | epot = -22.1732646444852 | etot = -18.4372874868843 +779000 ekin = 1.88107404119766 | erot = 1.90732846459751 | epot = -22.2125828989308 | etot = -18.4241803931357 +780000 ekin = 1.70209634464211 | erot = 2.30515299210351 | epot = -22.2800747799124 | etot = -18.2728254431668 +781000 ekin = 2.12615575710868 | erot = 2.5606535839807 | epot = -22.3657963731658 | etot = -17.6789870320765 +782000 ekin = 2.60319344794517 | erot = 1.9571688066736 | epot = -22.278889588664 | etot = -17.7185273340452 +783000 ekin = 2.19489638548848 | erot = 2.9003350616753 | epot = -22.2004563501245 | etot = -17.1052249029607 +784000 ekin = 2.84914111009349 | erot = 2.24051018422878 | epot = -22.2093010900996 | etot = -17.1196497957773 +785000 ekin = 3.14240765153577 | erot = 2.92860772919915 | epot = -22.2500274240077 | etot = -16.1790120432728 +786000 ekin = 2.83372300736036 | erot = 3.44593690351849 | epot = -22.2923595270367 | etot = -16.0126996161579 +787000 ekin = 2.41074903520556 | erot = 3.01381650302092 | epot = -22.2329745868673 | etot = -16.8084090486408 +788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 +789000 ekin = 2.46258971641133 | erot = 2.27406771625316 | epot = -22.1314921413931 | etot = -17.3948347087286 +790000 ekin = 3.5794195002921 | erot = 2.82440864812442 | epot = -22.0691321886934 | etot = -15.6653040402769 +791000 ekin = 3.1240271028451 | erot = 2.42401718962737 | epot = -22.0808685046086 | etot = -16.5328242121361 +792000 ekin = 3.95429056548242 | erot = 1.97241939137157 | epot = -22.0156932891881 | etot = -16.0889833323341 +793000 ekin = 2.26828416500901 | erot = 2.58677202552917 | epot = -21.9219598803777 | etot = -17.0669036898395 +794000 ekin = 2.16106559150924 | erot = 2.44310931274122 | epot = -21.7619518452423 | etot = -17.1577769409919 +795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 +796000 ekin = 2.18377144801669 | erot = 2.13093440679001 | epot = -21.4820337714693 | etot = -17.1673279166626 +797000 ekin = 1.81427862345353 | erot = 1.99534051513419 | epot = -21.4739195915569 | etot = -17.6643004529692 +798000 ekin = 2.2201219513299 | erot = 2.51363796316553 | epot = -21.5008270155092 | etot = -16.7670671010138 +799000 ekin = 1.88984581553595 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745136 +800000 ekin = 2.14235800297794 | erot = 2.35196377273805 | epot = -21.3792596865246 | etot = -16.8849379108086 +801000 ekin = 1.84302686949433 | erot = 1.65480855802629 | epot = -21.2211741734437 | etot = -17.7233387459231 +802000 ekin = 2.20305615004888 | erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946 +803000 ekin = 2.64836814873033 | erot = 1.90761871804858 | epot = -21.0752041885471 | etot = -16.5192173217682 +804000 ekin = 2.34495845479317 | erot = 2.89112045330492 | epot = -21.0176734836814 | etot = -15.7815945755833 +805000 ekin = 1.79915640284781 | erot = 2.71685844764875 | epot = -20.8858433761952 | etot = -16.3698285256987 +806000 ekin = 1.74992507845556 | erot = 2.08517047523252 | epot = -20.8503301901419 | etot = -17.0152346364538 +807000 ekin = 1.57172452594494 | erot = 1.70422569898767 | epot = -20.9092333967053 | etot = -17.6332831717727 +808000 ekin = 2.08106901002531 | erot = 2.4036706521883 | epot = -20.9858691795981 | etot = -16.5011295173845 +809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897819 +810000 ekin = 3.07344763503492 | erot = 2.65428122600395 | epot = -20.896297890317 | etot = -15.1685690292781 +811000 ekin = 3.028899831017 | erot = 3.61686315729187 | epot = -20.939661602879 | etot = -14.2938986145701 +812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012597 | etot = -16.095764018589 +813000 ekin = 2.19077235410927 | erot = 3.16158040032406 | epot = -21.2169108164964 | etot = -15.8645580620631 +814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.3089511890131 | etot = -16.6168316698569 +815000 ekin = 2.14630779714624 | erot = 2.27335416843263 | epot = -21.3099230783927 | etot = -16.8902611128138 +816000 ekin = 2.70331501775258 | erot = 1.53093796189124 | epot = -21.3384418834226 | etot = -17.1041889037788 +817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612722 +818000 ekin = 2.27829786328906 | erot = 2.26089725682103 | epot = -21.5162183667694 | etot = -16.9770232466593 +819000 ekin = 2.10478260130361 | erot = 3.02380855832961 | epot = -21.5292309310153 | etot = -16.4006397713821 +820000 ekin = 2.50608188233135 | erot = 2.71783485224719 | epot = -21.5036816055507 | etot = -16.2797648709722 +821000 ekin = 2.62609848062629 | erot = 2.55164634943844 | epot = -21.478766185164 | etot = -16.3010213550993 +822000 ekin = 3.63941681915299 | erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334 +823000 ekin = 3.58953515450024 | erot = 2.73556206545619 | epot = -21.4650227341943 | etot = -15.1399255142378 +824000 ekin = 4.11304720722591 | erot = 3.2917459513548 | epot = -21.4062011377905 | etot = -14.0014079792098 +825000 ekin = 2.90620097853796 | erot = 3.46409084826251 | epot = -21.2436944546109 | etot = -14.8734026278105 +826000 ekin = 1.72188438195169 | erot = 1.97028277378148 | epot = -21.0473904580338 | etot = -17.3552233023007 +827000 ekin = 1.9124069409458 | erot = 2.55760488338657 | epot = -20.9206700763425 | etot = -16.4506582520101 +828000 ekin = 2.38145056979363 | erot = 2.55544957149182 | epot = -20.8204865756543 | etot = -15.8835864343689 +829000 ekin = 2.24733826946605 | erot = 1.78474837345228 | epot = -20.7084449579388 | etot = -16.6763583150204 +830000 ekin = 2.52795893691035 | erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264 +831000 ekin = 2.68310001004752 | erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.679275069231 +832000 ekin = 2.6732342426401 | erot = 2.02167788192499 | epot = -20.3691783993746 | etot = -15.6742662748095 +833000 ekin = 2.55071664949192 | erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923 +834000 ekin = 2.87089088359563 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313168 +835000 ekin = 2.77558903596269 | erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595 +836000 ekin = 2.57713146919653 | erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126 +837000 ekin = 1.78075406754283 | erot = 1.97503243561096 | epot = -20.5889142070484 | etot = -16.8331277038946 +838000 ekin = 1.98032617531701 | erot = 2.7982946707394 | epot = -20.6049667376349 | etot = -15.8263458915785 +839000 ekin = 2.0003179521848 | erot = 2.70198331564815 | epot = -20.5921495833285 | etot = -15.8898483154955 +840000 ekin = 1.70031236242703 | erot = 2.95685689490568 | epot = -20.6678372916037 | etot = -16.010668034271 +841000 ekin = 2.77705100359315 | erot = 2.84742847205069 | epot = -20.7929304121763 | etot = -15.1684509365325 +842000 ekin = 2.54393458307436 | erot = 2.87172695192627 | epot = -20.8173418291016 | etot = -15.401680294101 +843000 ekin = 2.00273625390939 | erot = 2.63437491598434 | epot = -20.8053999188197 | etot = -16.1682887489259 +844000 ekin = 1.52900749569349 | erot = 1.92882434140971 | epot = -20.8427655387949 | etot = -17.3849337016917 +845000 ekin = 2.27176799938834 | erot = 2.308436365406 | epot = -20.9384881501645 | etot = -16.3582837853702 +846000 ekin = 2.06718804989496 | erot = 2.33108662324981 | epot = -21.008503215967 | etot = -16.6102285428222 +847000 ekin = 2.457310325364 | erot = 2.64112097293887 | epot = -20.9624761048838 | etot = -15.8640448065809 +848000 ekin = 2.13894899278459 | erot = 1.46487099434192 | epot = -20.9909626022984 | etot = -17.3871426151719 +849000 ekin = 2.0007946308419 | erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167 +850000 ekin = 2.54186297995285 | erot = 2.66929613872204 | epot = -20.9906717645298 | etot = -15.7795126458549 +851000 ekin = 2.16443404123472 | erot = 2.92830981454153 | epot = -20.9932718794597 | etot = -15.9005280236835 +852000 ekin = 2.48255398040851 | erot = 2.46238001266592 | epot = -21.018749118108 | etot = -16.0738151250336 +853000 ekin = 2.41541467016921 | erot = 2.97520224443385 | epot = -20.9598722543997 | etot = -15.5692553397966 +854000 ekin = 2.35150751079563 | erot = 2.85453387569363 | epot = -20.8693696367608 | etot = -15.6633282502715 +855000 ekin = 2.36749640703667 | erot = 2.0675340835823 | epot = -20.8980197782034 | etot = -16.4629892875844 +856000 ekin = 2.52164598863741 | erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401 +857000 ekin = 2.55862872070476 | erot = 3.03030828592914 | epot = -20.6910887919773 | etot = -15.1021517853434 +858000 ekin = 3.12628251408762 | erot = 2.1455460426107 | epot = -20.6394579492303 | etot = -15.367629392532 +859000 ekin = 2.91259413572113 | erot = 2.23773675238284 | epot = -20.6611486479508 | etot = -15.5108177598468 +860000 ekin = 2.88318377110752 | erot = 1.51972062646443 | epot = -20.6828066069552 | etot = -16.2799022093833 +861000 ekin = 2.33529167415754 | erot = 2.85116617791259 | epot = -20.6796212139896 | etot = -15.4931633619195 +862000 ekin = 3.06091745354043 | erot = 1.86960550588563 | epot = -20.7257485328209 | etot = -15.7952255733949 +863000 ekin = 2.88295223464283 | erot = 1.77743902656171 | epot = -20.8340328987095 | etot = -16.173641637505 +864000 ekin = 2.95602292127633 | erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156 +865000 ekin = 3.3172549369506 | erot = 2.24347319046513 | epot = -21.1441095096619 | etot = -15.5833813822461 +866000 ekin = 2.8446879555804 | erot = 3.16802464112883 | epot = -21.2275167371632 | etot = -15.214804140454 +867000 ekin = 2.74149808612435 | erot = 3.09628634794253 | epot = -21.2140642048229 | etot = -15.376279770756 +868000 ekin = 2.19141484864809 | erot = 2.23765996064101 | epot = -21.1661691183494 | etot = -16.7370943090603 +869000 ekin = 2.92726848075923 | erot = 2.49663936074752 | epot = -21.1109612585256 | etot = -15.6870534170189 +870000 ekin = 2.47986538741064 | erot = 2.11907230969515 | epot = -21.0900293946685 | etot = -16.4910916975627 +871000 ekin = 2.18342640526418 | erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572 +872000 ekin = 1.52873571215978 | erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327 +873000 ekin = 1.39281578471524 | erot = 2.29034780878957 | epot = -21.0007866828842 | etot = -17.3176230893794 +874000 ekin = 1.40786554880768 | erot = 2.77007970032348 | epot = -21.160084274243 | etot = -16.9821390251118 +875000 ekin = 1.18320018517441 | erot = 2.7305884288351 | epot = -21.2959059488291 | etot = -17.3821173348196 +876000 ekin = 1.8300189393038 | erot = 2.99586941144887 | epot = -21.3298635968753 | etot = -16.5039752461226 +877000 ekin = 2.38032906471076 | erot = 2.03722695211227 | epot = -21.4152790752831 | etot = -16.99772305846 +878000 ekin = 2.1293851684127 | erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219 +879000 ekin = 2.23837299177368 | erot = 2.71307243504657 | epot = -21.4006541150457 | etot = -16.4492086882254 +880000 ekin = 2.68032631557358 | erot = 2.78439945590096 | epot = -21.4462782448912 | etot = -15.9815524734167 +881000 ekin = 2.86810525851389 | erot = 2.35959915589952 | epot = -21.4314549447334 | etot = -16.20375053032 +882000 ekin = 2.33172283615115 | erot = 2.17176020371467 | epot = -21.369535469283 | etot = -16.8660524294172 +883000 ekin = 2.36331150998289 | erot = 1.97634374053966 | epot = -21.1748990104138 | etot = -16.8352437598913 +884000 ekin = 2.53782271833829 | erot = 2.25243670168427 | epot = -21.0795767771653 | etot = -16.2893173571427 +885000 ekin = 2.86057103069745 | erot = 2.27462544190307 | epot = -21.0782171958267 | etot = -15.9430207232262 +886000 ekin = 3.17034195996096 | erot = 1.74832646729409 | epot = -21.1280719510453 | etot = -16.2094035237903 +887000 ekin = 2.66023408534638 | erot = 2.49426802108016 | epot = -21.1909579488462 | etot = -16.0364558424197 +888000 ekin = 2.14156056158802 | erot = 2.83065920295552 | epot = -21.2749898508176 | etot = -16.302770086274 +889000 ekin = 2.13776380125426 | erot = 2.19994227158624 | epot = -21.1902576201104 | etot = -16.8525515472699 +890000 ekin = 1.76446650263826 | erot = 2.97354753014624 | epot = -21.2518724314555 | etot = -16.513858398671 +891000 ekin = 1.64433607192947 | erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181 +892000 ekin = 1.97381907006142 | erot = 2.35969977765342 | epot = -21.5200869372681 | etot = -17.1865680895533 +893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438935 +894000 ekin = 2.8098996128374 | erot = 2.80337844303785 | epot = -21.6896955865519 | etot = -16.0764175306767 +895000 ekin = 2.03570642281182 | erot = 2.73641442629084 | epot = -21.77632807541 | etot = -17.0042072263074 +896000 ekin = 1.6670401968188 | erot = 2.55842313387756 | epot = -21.9079691828366 | etot = -17.6825058521403 +897000 ekin = 1.79364820755772 | erot = 2.35937074837063 | epot = -22.0466195733302 | etot = -17.8936006174018 +898000 ekin = 1.84103348909591 | erot = 2.4159698011209 | epot = -22.0792153246985 | etot = -17.8222120344817 +899000 ekin = 1.6644807831865 | erot = 3.06295573986192 | epot = -22.0050930291629 | etot = -17.2776565061145 +900000 ekin = 2.15301263014261 | erot = 2.62503812958044 | epot = -21.9769631774149 | etot = -17.1989124176918 +901000 ekin = 2.43323525076021 | erot = 2.69661561775585 | epot = -22.0455467285607 | etot = -16.9156958600446 +902000 ekin = 2.57983518470479 | erot = 2.40634661051271 | epot = -22.0504126836938 | etot = -17.0642308884763 +903000 ekin = 2.38804084084236 | erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006 +904000 ekin = 1.9975679938241 | erot = 3.15736733739655 | epot = -22.0783783499621 | etot = -16.9234430187414 +905000 ekin = 2.28042135995781 | erot = 2.20746001153526 | epot = -22.092475444409 | etot = -17.604594072916 +906000 ekin = 2.49914497220395 | erot = 1.67106173041057 | epot = -22.0649292741971 | etot = -17.8947225715826 +907000 ekin = 2.34170753461351 | erot = 2.16830189815579 | epot = -21.9182395193391 | etot = -17.4082300865698 +908000 ekin = 2.83101675354561 | erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.7161110679219 +909000 ekin = 3.13519044247878 | erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828634 +910000 ekin = 2.91492350277448 | erot = 3.54269221448408 | epot = -22.1774209001616 | etot = -15.719805182903 +911000 ekin = 1.86299522014884 | erot = 2.75425299355676 | epot = -22.2318842654016 | etot = -17.614636051696 +912000 ekin = 2.64270620869814 | erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064 +913000 ekin = 2.45835259040075 | erot = 2.03343540339216 | epot = -22.4051980318983 | etot = -17.9134100381054 +914000 ekin = 2.01630257583653 | erot = 3.01931541129968 | epot = -22.505580829989 | etot = -17.4699628428528 +915000 ekin = 2.73550820750709 | erot = 2.14051989379169 | epot = -22.5067223019054 | etot = -17.6306942006067 +916000 ekin = 2.38833694849903 | erot = 3.26236542376325 | epot = -22.5299732656691 | etot = -16.8792708934068 +917000 ekin = 2.21211072529667 | erot = 2.24425221182159 | epot = -22.5175498112378 | etot = -18.0611868741195 +918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092275 +919000 ekin = 2.6606540164524 | erot = 2.41853759346262 | epot = -22.4819256778217 | etot = -17.4027340679066 +920000 ekin = 3.26471044916532 | erot = 2.75531911342505 | epot = -22.5858600689149 | etot = -16.5658305063245 +921000 ekin = 2.72028388628927 | erot = 1.9696059637128 | epot = -22.639440275186 | etot = -17.949550425184 +922000 ekin = 1.43428549123066 | erot = 1.52428475569853 | epot = -22.6914991306332 | etot = -19.732928883704 +923000 ekin = 1.67603986848274 | erot = 1.86522020655464 | epot = -22.7510571233686 | etot = -19.2097970483313 +924000 ekin = 2.15000311118185 | erot = 1.53327070095755 | epot = -22.722341324193 | etot = -19.0390675120536 +925000 ekin = 2.27769316315993 | erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.9982446637709 +926000 ekin = 2.0037075380337 | erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075756 +927000 ekin = 2.5163142824884 | erot = 1.98711239136866 | epot = -22.6957752134474 | etot = -18.1923485395904 +928000 ekin = 2.57502157703452 | erot = 2.51449316644151 | epot = -22.8486668477058 | etot = -17.7591521042298 +929000 ekin = 2.66015175923782 | erot = 1.82991995656989 | epot = -22.8894816710891 | etot = -18.3994099552814 +930000 ekin = 2.41758548277495 | erot = 2.00977019739402 | epot = -22.9023129289068 | etot = -18.4749572487378 +931000 ekin = 3.01936517399357 | erot = 2.11115283295647 | epot = -22.8598478032752 | etot = -17.7293297963252 +932000 ekin = 2.34904883629147 | erot = 1.87134929534042 | epot = -22.900230384769 | etot = -18.6798322531371 +933000 ekin = 2.16775611540091 | erot = 2.83796264813669 | epot = -22.9075292968864 | etot = -17.9018105333488 +934000 ekin = 2.17428610858913 | erot = 2.11891276299501 | epot = -22.9275911153101 | etot = -18.634392243726 +935000 ekin = 2.35380058127247 | erot = 2.22719757040085 | epot = -22.9178791070039 | etot = -18.3368809553306 +936000 ekin = 2.29398857252167 | erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348082 +937000 ekin = 2.32405492839276 | erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794 +938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883853 | etot = -18.7113119888978 +939000 ekin = 2.99494633358444 | erot = 2.1120057997909 | epot = -23.1621265982256 | etot = -18.0551744648503 +940000 ekin = 3.76773061527755 | erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078 +941000 ekin = 3.15108874053801 | erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918 +942000 ekin = 3.50311245643907 | erot = 1.88373602143018 | epot = -22.9671180112669 | etot = -17.5802695333976 +943000 ekin = 3.82043792465856 | erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085 +944000 ekin = 2.68278476017665 | erot = 2.75585489458161 | epot = -22.919058077481 | etot = -17.4804184227228 +945000 ekin = 2.55880828345198 | erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083 +946000 ekin = 2.47548691870273 | erot = 1.66864059361738 | epot = -22.6586979544826 | etot = -18.5145704421625 +947000 ekin = 2.41867478100658 | erot = 1.99274780926995 | epot = -22.5542133657 | etot = -18.1427907754235 +948000 ekin = 3.54970439277899 | erot = 2.57756240201333 | epot = -22.4104376157296 | etot = -16.2831708209373 +949000 ekin = 2.98589976166071 | erot = 2.44208964275302 | epot = -22.1971411230011 | etot = -16.7691517185873 +950000 ekin = 1.82147308870195 | erot = 3.05083899379338 | epot = -22.0435130221227 | etot = -17.1712009396274 +951000 ekin = 2.20031505253436 | erot = 2.38004890424644 | epot = -22.0174402075992 | etot = -17.4370762508184 +952000 ekin = 2.14165422682636 | erot = 1.67045420750585 | epot = -21.9875031647927 | etot = -18.1753947304605 +953000 ekin = 2.2983346942831 | erot = 1.97349532600851 | epot = -21.9532851584681 | etot = -17.6814551381765 +954000 ekin = 1.48835290094507 | erot = 3.35692451991831 | epot = -21.8812774176255 | etot = -17.0359999967621 +955000 ekin = 1.87513794155827 | erot = 2.65898918540887 | epot = -21.7919528937348 | etot = -17.2578257667677 +956000 ekin = 1.6947359470094 | erot = 2.15427252360414 | epot = -21.7268035908356 | etot = -17.877795120222 +957000 ekin = 1.75579814865835 | erot = 1.63901039608816 | epot = -21.700727032202 | etot = -18.3059184874555 +958000 ekin = 1.59869777656518 | erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393 +959000 ekin = 2.58438881562724 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 +960000 ekin = 2.53916903929276 | erot = 2.05995138561213 | epot = -21.7134163297425 | etot = -17.1142959048376 +961000 ekin = 2.28282707786747 | erot = 2.18347157951504 | epot = -21.7152390799838 | etot = -17.2489404226013 +962000 ekin = 1.65520100959905 | erot = 3.51416445242775 | epot = -21.7329558565076 | etot = -16.5635903944808 +963000 ekin = 1.99568689924178 | erot = 1.50126173817713 | epot = -21.6847527677603 | etot = -18.1878041303413 +964000 ekin = 2.18616111169191 | erot = 2.27601428306196 | epot = -21.621271673579 | etot = -17.1590962788252 +965000 ekin = 2.12688674785305 | erot = 2.31141713690626 | epot = -21.6018715374842 | etot = -17.1635676527249 +966000 ekin = 3.18043989665769 | erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605 +967000 ekin = 3.07300409154252 | erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445 +968000 ekin = 2.08663150655529 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 +969000 ekin = 2.26951411936363 | erot = 2.21822796004341 | epot = -21.4611553284775 | etot = -16.9734132490705 +970000 ekin = 2.49167396599781 | erot = 2.62083774678039 | epot = -21.4077353682587 | etot = -16.2952236554805 +971000 ekin = 2.497450596106 | erot = 2.64553775005007 | epot = -21.3712924820092 | etot = -16.2283041358532 +972000 ekin = 3.2069302084461 | erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797 +973000 ekin = 3.35935448087941 | erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.254852749416 +974000 ekin = 2.71069552226069 | erot = 2.13944446989067 | epot = -21.1404268855179 | etot = -16.2902868933666 +975000 ekin = 1.81165819781674 | erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864 +976000 ekin = 2.36984742020937 | erot = 1.38488988265325 | epot = -20.9803229653515 | etot = -17.2255856624889 +977000 ekin = 2.83728662155799 | erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701 +978000 ekin = 3.14169266917128 | erot = 3.0279981203262 | epot = -21.1408187166748 | etot = -14.9711279271773 +979000 ekin = 3.63725915757345 | erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885 +980000 ekin = 3.42622785415583 | erot = 3.24164435781272 | epot = -20.9604411583362 | etot = -14.2925689463677 +981000 ekin = 2.9282364939793 | erot = 2.44516658563954 | epot = -20.999389015838 | etot = -15.6259859362192 +982000 ekin = 2.0455891107008 | erot = 2.21302288881361 | epot = -21.0172581853275 | etot = -16.7586461858131 +983000 ekin = 2.56053983213181 | erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982 +984000 ekin = 2.31455025377678 | erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496 +985000 ekin = 2.31703817263368 | erot = 2.99965025262552 | epot = -21.1270579315131 | etot = -15.8103695062539 +986000 ekin = 2.05103854432386 | erot = 2.1535155091137 | epot = -21.2182405597612 | etot = -17.0136865063236 +987000 ekin = 2.41899263793244 | erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384 +988000 ekin = 2.75135283132848 | erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.633929642189 +989000 ekin = 2.29408577956131 | erot = 2.85656205344493 | epot = -21.0178170251465 | etot = -15.8671691921403 +990000 ekin = 2.23414139649767 | erot = 2.58987928207187 | epot = -20.9412338597721 | etot = -16.1172131812026 +991000 ekin = 2.20140095465642 | erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834 +992000 ekin = 1.73516341340694 | erot = 2.49726908126814 | epot = -20.8981414535471 | etot = -16.665708958872 +993000 ekin = 1.38883779880922 | erot = 1.96818984395137 | epot = -20.9939445972527 | etot = -17.6369169544921 +994000 ekin = 1.48978908674571 | erot = 2.95636513336706 | epot = -21.0608370227912 | etot = -16.6146828026784 +995000 ekin = 2.31404204513712 | erot = 1.67482961392509 | epot = -21.1264761824825 | etot = -17.1376045234203 +996000 ekin = 2.89776504847011 | erot = 2.85063328331353 | epot = -21.0879631716189 | etot = -15.3395648398353 +997000 ekin = 3.12980664910277 | erot = 2.14994147346883 | epot = -21.0789162715404 | etot = -15.7991681489688 +998000 ekin = 2.21592279552962 | erot = 3.03017611615784 | epot = -20.9989402817529 | etot = -15.7528413700654 +999000 ekin = 2.60947995309596 | erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585 +1000000 ekin = 2.32269547490306 | erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331 + 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 0.00013791576 +Loop time of 52.0267 on 4 procs for 1000000 steps with 16 atoms + +Performance: 16606.850 tau/day, 19220.892 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.92946 | 16.932 | 31.787 | 338.2 | 32.55 +Bond | 0.12904 | 0.54878 | 0.89134 | 46.8 | 1.05 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.2008 | 5.1678 | 6.1197 | 36.6 | 9.93 +Output | 2.1e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.32128 | 3.4221 | 6.4024 | 143.6 | 6.58 +Other | | 25.96 | | | 49.89 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 9 ave 10 max 8 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 34.5 ave 67 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 138 +Ave neighs/atom = 8.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:52 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index 56f1b72277..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 -2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 -3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 -4000 ekin = 2.04461800191989 | erot = 1.49015219763162 | epot = -24.2959428773347 | etot = -20.7611726777832 -5000 ekin = 1.76794859210155 | erot = 2.54289684465818 | epot = -24.2337587736863 | etot = -19.9229133369266 -6000 ekin = 3.1106424806079 | erot = 2.04409805200892 | epot = -24.1585729744133 | etot = -19.0038324417964 -7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 -8000 ekin = 2.82489935901743 | erot = 2.66790555575696 | epot = -24.0194805097633 | etot = -18.526675594989 -9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 -10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 - 10000 0.11811778 -1.4992295 0.011864944 -1.3212615 -0.00013416809 -Loop time of 0.295538 on 1 procs for 10000 steps with 16 atoms - -Performance: 29234.801 tau/day, 33836.575 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 70.92 -Bond | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 2.49 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.56 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.073117 | 0.073117 | 0.073117 | 0.0 | 24.74 -Other | | 0.003813 | | | 1.29 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 88 ave 88 max 88 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 88 -Ave neighs/atom = 5.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 5cb953cd8c..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 -2000 ekin = 2.15911766687235 | erot = 2.16031365874707 | epot = -24.4723177103698 | etot = -20.1528863847504 -3000 ekin = 3.26561948796015 | erot = 2.75651822936604 | epot = -24.412573068346 | etot = -18.3904353510198 -4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038506 -5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 -6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 -7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 -8000 ekin = 2.51333548501168 | erot = 2.34649854571051 | epot = -24.0812769481836 | etot = -19.2214429174614 -9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 -10000 ekin = 2.36632635249862 | erot = 1.7959247176153 | epot = -23.9002627850602 | etot = -19.7380117149463 - 10000 0.10517006 -1.5057137 0.011947302 -1.345871 -9.5924016e-05 -Loop time of 0.251867 on 4 procs for 10000 steps with 16 atoms - -Performance: 34303.820 tau/day, 39703.495 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035377 | 0.092047 | 0.17435 | 26.0 | 36.55 -Bond | 0.00065637 | 0.0031857 | 0.0053554 | 3.8 | 1.26 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013929 | 0.01497 | 0.015733 | 0.6 | 5.94 -Output | 5.0783e-05 | 5.2691e-05 | 5.3883e-05 | 0.0 | 0.02 -Modify | 0.0013576 | 0.020825 | 0.040231 | 11.8 | 8.27 -Other | | 0.1208 | | | 47.96 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 9 ave 10 max 8 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 34.5 ave 67 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 138 -Ave neighs/atom = 8.625 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 index 6aee3233dd..0ef671c603 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 5260e51330..9ff9d3c4db 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,19 +31,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +74,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000..a699d8726d --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000102 secs + read_data CPU = 0.002436 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.00995035259649285 | erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564843 | erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605998 | erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962 +9000 ekin = 0.0727907119671751 | erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899 +10000 ekin = 0.0850022498875221 | erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815 +11000 ekin = 0.0966857134041704 | erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675 +12000 ekin = 0.107492790688446 | erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145 +13000 ekin = 0.117121180381715 | erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115 +14000 ekin = 0.125326348459166 | erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651 +15000 ekin = 0.131930017119452 | erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048 +16000 ekin = 0.136824741331535 | erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306 +17000 ekin = 0.139974218116303 | erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432 +18000 ekin = 0.141409342139924 | erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344 +19000 ekin = 0.14122042490348 | erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352 +20000 ekin = 0.139546371890615 | erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193 +21000 ekin = 0.136561897558623 | erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987 +22000 ekin = 0.132464002543739 | erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758 +23000 ekin = 0.127458921012922 | erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423385 | erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305 +25000 ekin = 0.115531361418989 | erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107 +26000 ekin = 0.108975565586104 | erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934 +27000 ekin = 0.102235785319049 | erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783 +28000 ekin = 0.095441943431881 | erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651 +29000 ekin = 0.0887026587343887 | erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529 +30000 ekin = 0.0821083868014372 | erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407 +31000 ekin = 0.0757357206087773 | erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278 +32000 ekin = 0.0696522149388972 | erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132 +33000 ekin = 0.0639211300028632 | erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964 +34000 ekin = 0.0586055597939536 | erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077 +35000 ekin = 0.0537715085519321 | erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055 +36000 ekin = 0.0494895953264297 | erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308 +37000 ekin = 0.0458351949405726 | erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005 +38000 ekin = 0.0428869588016531 | erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787 +39000 ekin = 0.0407237982122988 | erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953 +40000 ekin = 0.0394205547754457 | erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294 +41000 ekin = 0.0390427256107104 | erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093 +42000 ekin = 0.0396407506458402 | erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894 +43000 ekin = 0.0412444930542154 | erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849 +44000 ekin = 0.0438586280730372 | erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826 +45000 ekin = 0.0474596621516281 | erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877 +46000 ekin = 0.0519951857192148 | erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997 +47000 ekin = 0.0573856747191636 | erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174 +48000 ekin = 0.0635286843632004 | erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396 +49000 ekin = 0.070304673538874 | erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642 +50000 ekin = 0.0775831019857076 | erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892 +51000 ekin = 0.0852270843845694 | erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132 +52000 ekin = 0.0930950223451647 | erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347 +53000 ekin = 0.101038429252995 | erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535 +54000 ekin = 0.10889654098061 | erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697 +55000 ekin = 0.116489881626234 | erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836 +56000 ekin = 0.12361610349192 | erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954 +57000 ekin = 0.130051530401153 | erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048 +58000 ekin = 0.135560625193501 | erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105 +59000 ekin = 0.139913350827135 | erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045794 | erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063 +61000 ekin = 0.144394224777542 | erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941 +62000 ekin = 0.144294003785763 | erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748 +63000 ekin = 0.142612256998146 | erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491 +64000 ekin = 0.139439544726902 | erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188 +65000 ekin = 0.134944526553566 | erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861 +66000 ekin = 0.129359146358223 | erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535 +67000 ekin = 0.122959458764236 | erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923 +68000 ekin = 0.116045210525559 | erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968 +69000 ekin = 0.108920722072365 | erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758 +70000 ekin = 0.101878740729572 | erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609 +71000 ekin = 0.0951880561484016 | erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852 +72000 ekin = 0.0890849677261927 | erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021612 | erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851 +74000 ekin = 0.0793969849744096 | erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575 +75000 ekin = 0.0760907865069267 | erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671 +76000 ekin = 0.0739315834908328 | erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788 +77000 ekin = 0.0729667273608161 | erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914 +78000 ekin = 0.073212865507933 | erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904 +79000 ekin = 0.074660287835072 | erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155 +80000 ekin = 0.0772774298944847 | erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251 +81000 ekin = 0.0810152396746107 | erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932 +82000 ekin = 0.0858111278279411 | erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362 +83000 ekin = 0.0915922459205373 | erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376 +84000 ekin = 0.0982778862653023 | erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365 +85000 ekin = 0.105780875252123 | erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337 +86000 ekin = 0.114007936320491 | erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299 +87000 ekin = 0.122859117093021 | erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264 +88000 ekin = 0.132226490250365 | erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238 +89000 ekin = 0.14199243043518 | erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231 +90000 ekin = 0.152027823848745 | erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251 +91000 ekin = 0.162190574344125 | erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302 +92000 ekin = 0.172324730223241 | erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387 +93000 ekin = 0.182260479602514 | erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505 +94000 ekin = 0.191815166424497 | erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655 +95000 ekin = 0.200795384589871 | erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284301 | erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039 +97000 ekin = 0.216224974983076 | erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266 +98000 ekin = 0.222267131485452 | erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051 +99000 ekin = 0.226931474008822 | erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768 +100000 ekin = 0.230037392185194 | erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034 +101000 ekin = 0.231426538774339 | erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302 +102000 ekin = 0.230971416186116 | erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565 +103000 ekin = 0.228584676860968 | erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815 +104000 ekin = 0.224228843046698 | erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039 +105000 ekin = 0.217925953180593 | erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229 +106000 ekin = 0.209766205881976 | erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372 +107000 ekin = 0.19991466311948 | erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459 +108000 ekin = 0.188614735691129 | erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483 +109000 ekin = 0.176187061061687 | erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441 +110000 ekin = 0.163022626611995 | erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335 +111000 ekin = 0.14956938211077 | erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173 +112000 ekin = 0.136312261124986 | erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968 +113000 ekin = 0.123747404857758 | erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736 +114000 ekin = 0.112352324429831 | erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497 +115000 ekin = 0.102554569787556 | erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269 +116000 ekin = 0.0947020047096738 | erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068 +117000 ekin = 0.0890378681937318 | erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903 +118000 ekin = 0.0856833736308548 | erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779 +119000 ekin = 0.0846297171118248 | erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694 +120000 ekin = 0.0857402026936468 | erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638 +121000 ekin = 0.088761978164944 | erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506 +122000 ekin = 0.0933458418336512 | erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564 +123000 ekin = 0.0990718975139699 | erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516 +124000 ekin = 0.105478567535099 | erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443 +125000 ekin = 0.112092583657528 | erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332 +126000 ekin = 0.118457948670349 | erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018 +127000 ekin = 0.124162352097832 | erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981 +128000 ekin = 0.128860000475183 | erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736 +129000 ekin = 0.132290197681538 | erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448 +130000 ekin = 0.134291248323408 | erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121 +131000 ekin = 0.134809368079367 | erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764 +132000 ekin = 0.133902311413259 | erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385 +133000 ekin = 0.131737425950174 | erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993 +134000 ekin = 0.128583872250139 | erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602 +135000 ekin = 0.124798858319487 | erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224 +136000 ekin = 0.12080796695122 | erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877 +137000 ekin = 0.117080018573556 | erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577 +138000 ekin = 0.114097404451637 | erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342 +139000 ekin = 0.112323403877397 | erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191 +140000 ekin = 0.112168587317134 | erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614 +141000 ekin = 0.113958896787483 | erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204 +142000 ekin = 0.117908250110044 | erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391 +143000 ekin = 0.124098500240116 | erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704 +144000 ekin = 0.132469049162244 | erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138 +145000 ekin = 0.142817534773294 | erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682 +146000 ekin = 0.154812002594044 | erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315 +147000 ekin = 0.168013608208165 | erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011 +148000 ekin = 0.181907755044192 | erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974 +149000 ekin = 0.195940689918404 | erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469 +150000 ekin = 0.209558115498161 | erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168 +151000 ekin = 0.222242375358722 | erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803 +152000 ekin = 0.233545181100895 | erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351 +153000 ekin = 0.243113638171897 | erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791 +154000 ekin = 0.250708030719563 | erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311 +155000 ekin = 0.256210874594961 | erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298 +156000 ekin = 0.259627463842806 | erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354 +157000 ekin = 0.26107875673392 | erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283 +158000 ekin = 0.260787877594978 | erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093 +159000 ekin = 0.259061752299553 | erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799 +160000 ekin = 0.256269476948141 | erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417 +161000 ekin = 0.252818974262866 | erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965 +162000 ekin = 0.249133354781009 | erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465 +163000 ekin = 0.245628201594233 | erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938 +164000 ekin = 0.242690765770646 | erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402 +165000 ekin = 0.240661818237773 | erot = 0.557993868664013 | epot = -15.4161697218898 | etot = -14.617514034988 +166000 ekin = 0.239820672159938 | erot = 0.539414388849556 | epot = -15.3967490959484 | etot = -14.6175140349389 +167000 ekin = 0.24037368261711 | erot = 0.520319112884873 | epot = -15.3782068303964 | etot = -14.6175140348944 +168000 ekin = 0.24244635767351 | erot = 0.501298426047331 | epot = -15.3612588185771 | etot = -14.6175140348562 +169000 ekin = 0.246079081489649 | erot = 0.482926967022199 | epot = -15.3465200833372 | etot = -14.6175140348253 +170000 ekin = 0.2512263556708 | erot = 0.465745518941327 | epot = -15.334485909415 | etot = -14.6175140348028 +171000 ekin = 0.257759407502687 | erot = 0.450244072412507 | epot = -15.3255175147045 | etot = -14.6175140347893 +172000 ekin = 0.265471962315305 | erot = 0.436846557572436 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052948 | erot = 0.425897760801831 | epot = -15.3175007876449 | etot = -14.6175140347901 +174000 ekin = 0.283278228108448 | erot = 0.417652965987037 | epot = -15.3184452288997 | etot = -14.6175140348042 +175000 ekin = 0.292664164217591 | erot = 0.412270652066437 | epot = -15.3224488511105 | etot = -14.6175140348264 +176000 ekin = 0.301844276744599 | erot = 0.409808663992694 | epot = -15.3291669755931 | etot = -14.6175140348558 +177000 ekin = 0.310407103278429 | erot = 0.410224178772685 | epot = -15.3381453169418 | etot = -14.6175140348907 +178000 ekin = 0.317951707449239 | erot = 0.413377690532346 | epot = -15.3488434329111 | etot = -14.6175140349295 +179000 ekin = 0.324107901132174 | erot = 0.419041092198358 | epot = -15.3606630283006 | etot = -14.6175140349701 +180000 ekin = 0.328556397749118 | erot = 0.426909726006353 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834154798 | erot = 0.436618006901549 | epot = -15.3851798761042 | etot = -14.6175140350478 +182000 ekin = 0.331419420115411 | erot = 0.447757936313848 | epot = -15.3966913915096 | etot = -14.6175140350804 +183000 ekin = 0.329607792338432 | erot = 0.459899520064776 | epot = -15.4070213475094 | etot = -14.6175140351062 +184000 ekin = 0.325656516855951 | erot = 0.472611792132538 | epot = -15.4157823441122 | etot = -14.6175140351237 +185000 ekin = 0.319716934488103 | erot = 0.485483030926984 | epot = -15.4227140005474 | etot = -14.6175140351323 +186000 ekin = 0.312041347783061 | erot = 0.498138700397667 | epot = -15.4276940833127 | etot = -14.6175140351319 +187000 ekin = 0.302968200961952 | erot = 0.510255791848641 | epot = -15.4307380279341 | etot = -14.6175140351235 +188000 ekin = 0.292899787357099 | erot = 0.521572552051206 | epot = -15.4319863745165 | etot = -14.6175140351082 +189000 ekin = 0.282274048056294 | erot = 0.531893031493142 | epot = -15.4316811146379 | etot = -14.6175140350885 +190000 ekin = 0.271533034589587 | erot = 0.541086413296707 | epot = -15.4301334829529 | etot = -14.6175140350666 +191000 ekin = 0.261091384545769 | erot = 0.54908161018572 | epot = -15.4276870297764 | etot = -14.6175140350449 +192000 ekin = 0.251308489708551 | erot = 0.555858063434352 | epot = -15.4246805881686 | etot = -14.6175140350257 +193000 ekin = 0.242467771120031 | erot = 0.561433978654736 | epot = -15.4214157847852 | etot = -14.6175140350104 +194000 ekin = 0.2347655816246 | erot = 0.565853352187793 | epot = -15.4181329688123 | etot = -14.6175140349999 +195000 ekin = 0.228310848061445 | erot = 0.569173077812631 | epot = -15.4149979608682 | etot = -14.6175140349941 +196000 ekin = 0.223134890550306 | erot = 0.57145120860725 | epot = -15.4121001341502 | etot = -14.6175140349926 +197000 ekin = 0.219209242156003 | erot = 0.572737138233763 | epot = -15.409460415384 | etot = -14.6175140349943 +198000 ekin = 0.216468062809104 | erot = 0.573064123808166 | epot = -15.4070462216152 | etot = -14.6175140349979 +199000 ekin = 0.214831137522652 | erot = 0.572444258403913 | epot = -15.4047894309289 | etot = -14.6175140350023 +200000 ekin = 0.214223573902254 | erot = 0.57086576066316 | epot = -15.4026033695722 | etot = -14.6175140350067 +201000 ekin = 0.214589119166907 | erot = 0.568292309386801 | epot = -15.4003954635645 | etot = -14.6175140350107 +202000 ekin = 0.215895325602457 | erot = 0.564664121433424 | epot = -15.3980734820503 | etot = -14.6175140350145 +203000 ekin = 0.218130347570136 | erot = 0.559900543318492 | epot = -15.395544925907 | etot = -14.6175140350184 +204000 ekin = 0.221292667473869 | erot = 0.553904074217835 | epot = -15.3927107767149 | etot = -14.6175140350232 +205000 ekin = 0.225376258610798 | erot = 0.546565915588112 | epot = -15.3894562092286 | etot = -14.6175140350297 +206000 ekin = 0.230354397529151 | erot = 0.537773288683187 | epot = -15.3856417212507 | etot = -14.6175140350384 +207000 ekin = 0.236165428414771 | erot = 0.527418806929786 | epot = -15.3810982703936 | etot = -14.617514035049 +208000 ekin = 0.242703261860427 | erot = 0.515412077175151 | epot = -15.3756293740966 | etot = -14.617514035061 +209000 ekin = 0.249814382550021 | erot = 0.501693407691568 | epot = -15.3690218253148 | etot = -14.6175140350732 +210000 ekin = 0.257301864855649 | erot = 0.486249049965564 | epot = -15.361064949905 | etot = -14.6175140350838 +211000 ekin = 0.264935635394273 | erot = 0.469126912720557 | epot = -15.3515765832057 | etot = -14.6175140350909 +212000 ekin = 0.272467183646406 | erot = 0.450451153648061 | epot = -15.3404323723872 | etot = -14.6175140350927 +213000 ekin = 0.279646306736793 | erot = 0.430433702677846 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276688 | erot = 0.409381288017783 | epot = -15.3131329343691 | etot = -14.6175140350746 +215000 ekin = 0.292034643872632 | erot = 0.387696263734527 | epot = -15.2972449426606 | etot = -14.6175140350534 +216000 ekin = 0.296870258152624 | erot = 0.365870567411729 | epot = -15.2802548605889 | etot = -14.6175140350245 +217000 ekin = 0.300622666324868 | erot = 0.344472695102956 | epot = -15.2626093964168 | etot = -14.617514034989 +218000 ekin = 0.303217269541043 | erot = 0.324128407398458 | epot = -15.2448597118882 | etot = -14.6175140349487 +219000 ekin = 0.304624843911682 | erot = 0.305496496152239 | epot = -15.2276353749694 | etot = -14.6175140349055 +220000 ekin = 0.304856982073792 | erot = 0.289241221676068 | epot = -15.2116122386118 | etot = -14.6175140348619 +221000 ekin = 0.303959749544065 | erot = 0.276003133762455 | epot = -15.1974769181266 | etot = -14.61751403482 +222000 ekin = 0.302006434070655 | erot = 0.266369862265548 | epot = -15.1858903311184 | etot = -14.6175140347822 +223000 ekin = 0.299090105490396 | erot = 0.260848208954625 | epot = -15.1774523491954 | etot = -14.6175140347503 +224000 ekin = 0.29531650374511 | erot = 0.259838588557332 | epot = -15.1726691270288 | etot = -14.6175140347264 +225000 ekin = 0.290797600317434 | erot = 0.263612591735795 | epot = -15.1719242267649 | etot = -14.6175140347117 +226000 ekin = 0.285646103232653 | erot = 0.272294318080247 | epot = -15.1754544560203 | etot = -14.6175140347074 +227000 ekin = 0.279971018689074 | erot = 0.285846075011501 | epot = -15.1833311284151 | etot = -14.6175140347145 +228000 ekin = 0.273874374727583 | erot = 0.304059069119542 | epot = -15.1954474785804 | etot = -14.6175140347333 +229000 ekin = 0.267449174159942 | erot = 0.326549807965912 | epot = -15.2115130168895 | etot = -14.6175140347636 +230000 ekin = 0.260778614118952 | erot = 0.352763004039877 | epot = -15.2310556529637 | etot = -14.6175140348048 +231000 ekin = 0.253936564976955 | erot = 0.381981763344646 | epot = -15.2534323631772 | etot = -14.6175140348556 +232000 ekin = 0.24698923084228 | erot = 0.413345683736504 | epot = -15.2778489494931 | etot = -14.6175140349143 +233000 ekin = 0.239997814735683 | erot = 0.445877135783545 | epot = -15.3033889854978 | etot = -14.6175140349785 +234000 ekin = 0.233021891669698 | erot = 0.478515439398703 | epot = -15.3290513661138 | etot = -14.6175140350454 +235000 ekin = 0.226123071286244 | erot = 0.510157919201248 | epot = -15.3537950255994 | etot = -14.6175140351119 +236000 ekin = 0.219368436952614 | erot = 0.539706010633753 | epot = -15.3765884827609 | etot = -14.6175140351745 +237000 ekin = 0.212833212708479 | erot = 0.566113832023268 | epot = -15.3964610799618 | etot = -14.6175140352301 +238000 ekin = 0.206602165162757 | erot = 0.588436180449468 | epot = -15.412552380888 | etot = -14.6175140352757 +239000 ekin = 0.200769360307635 | erot = 0.605872583258753 | epot = -15.4241559788757 | etot = -14.6175140353093 +240000 ekin = 0.195436190928488 | erot = 0.617803458378408 | epot = -15.4307536846362 | etot = -14.6175140353293 +241000 ekin = 0.190707920284559 | erot = 0.623817360381655 | epot = -15.4320393160013 | etot = -14.6175140353351 +242000 ekin = 0.186689132523883 | erot = 0.623726737660644 | epot = -15.4279299055112 | etot = -14.6175140353267 +243000 ekin = 0.18347888087463 | erot = 0.61757185737741 | epot = -15.418564773557 | etot = -14.617514035305 +244000 ekin = 0.181166166759762 | erot = 0.60561292371356 | epot = -15.4042931257446 | etot = -14.6175140352713 +245000 ekin = 0.179826690515581 | erot = 0.588311983398978 | epot = -15.3856527091421 | etot = -14.6175140352276 +246000 ekin = 0.179521473344392 | erot = 0.566306329740652 | epot = -15.3633418382609 | etot = -14.6175140351758 +247000 ekin = 0.180297726608685 | erot = 0.54037552872489 | epot = -15.3381872904519 | etot = -14.6175140351184 +248000 ekin = 0.182192022180427 | erot = 0.511404282992934 | epot = -15.3111103402306 | etot = -14.6175140350572 +249000 ekin = 0.185235475058219 | erot = 0.480343275338998 | epot = -15.2830927853917 | etot = -14.6175140349945 +250000 ekin = 0.18946032457762 | erot = 0.448169956263045 | epot = -15.2551443157728 | etot = -14.6175140349321 +251000 ekin = 0.194907020011059 | erot = 0.415851007133659 | epot = -15.2282720620165 | etot = -14.6175140348718 +252000 ekin = 0.201630699422451 | erot = 0.384307951122869 | epot = -15.2034526853603 | etot = -14.617514034815 +253000 ekin = 0.209705815254746 | erot = 0.354387113740477 | epot = -15.1816069637584 | etot = -14.6175140347632 +254000 ekin = 0.219227629545986 | erot = 0.326834860919931 | epot = -15.1635765251836 | etot = -14.6175140347177 +255000 ekin = 0.230309407956005 | erot = 0.302278768995696 | epot = -15.1501022116313 | etot = -14.6175140346796 +256000 ekin = 0.243074422920893 | erot = 0.281215109558497 | epot = -15.1418035671295 | etot = -14.6175140346501 +257000 ekin = 0.257642364628865 | erot = 0.264002762945737 | epot = -15.139159162205 | etot = -14.6175140346304 +258000 ekin = 0.274110461102935 | erot = 0.250863404057276 | epot = -15.1424878997817 | etot = -14.6175140346215 +259000 ekin = 0.292530483428745 | erot = 0.241887528332562 | epot = -15.1519320463858 | etot = -14.6175140346245 +260000 ekin = 0.312883750214262 | erot = 0.237045600990929 | epot = -15.167443385845 | etot = -14.6175140346398 +261000 ekin = 0.335057071665646 | erot = 0.23620332462488 | epot = -15.1887744309582 | etot = -14.6175140346677 +262000 ekin = 0.358823075932977 | erot = 0.239139750883904 | epot = -15.2154768615246 | etot = -14.6175140347077 +263000 ekin = 0.383828346058697 | erot = 0.24556675356939 | epot = -15.2469091343868 | etot = -14.6175140347588 +264000 ekin = 0.409592161639846 | erot = 0.25514829095879 | epot = -15.2822544874178 | etot = -14.6175140348192 +265000 ekin = 0.435517425641053 | erot = 0.267517972446926 | epot = -15.3205494329745 | etot = -14.6175140348865 +266000 ekin = 0.460913759434934 | erot = 0.28229374222826 | epot = -15.3607215366211 | etot = -14.6175140349579 +267000 ekin = 0.485031075314244 | erot = 0.299088986461549 | epot = -15.4016340968062 | etot = -14.6175140350304 +268000 ekin = 0.507100517474285 | erot = 0.317519986657596 | epot = -15.4421345392328 | etot = -14.6175140351009 +269000 ekin = 0.526378761164296 | erot = 0.337210258004039 | epot = -15.4811030543346 | etot = -14.6175140351662 +270000 ekin = 0.542191399558024 | erot = 0.357792786171182 | epot = -15.5174982209533 | etot = -14.6175140352241 +271000 ekin = 0.55397150127625 | erot = 0.378911394713957 | epot = -15.5503969312626 | etot = -14.6175140352724 +272000 ekin = 0.561290243477908 | erot = 0.400222387434508 | epot = -15.579026666222 | etot = -14.6175140353095 +273000 ekin = 0.563877614618956 | erot = 0.421397250044594 | epot = -15.6027888999983 | etot = -14.6175140353347 +274000 ekin = 0.561632338448697 | erot = 0.442126671656052 | epot = -15.6212730454525 | etot = -14.6175140353478 +275000 ekin = 0.554621238225524 | erot = 0.462125606775959 | epot = -15.6342608803503 | etot = -14.6175140353488 +276000 ekin = 0.543069132888247 | erot = 0.481138682332307 | epot = -15.6417218505594 | etot = -14.6175140353389 +277000 ekin = 0.527340979966703 | erot = 0.498945052082944 | epot = -15.6438000673687 | etot = -14.617514035319 +278000 ekin = 0.507918337218215 | erot = 0.515361832412993 | epot = -15.6407942049222 | etot = -14.617514035291 +279000 ekin = 0.485372319602766 | erot = 0.53024547360125 | epot = -15.6331318284605 | etot = -14.6175140352565 +280000 ekin = 0.460335116507262 | erot = 0.543490744710295 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859961099 | erot = 0.555027349455695 | epot = -15.606013244593 | etot = -14.6175140351762 +282000 ekin = 0.405454262481042 | erot = 0.564814480005611 | epot = -15.5877827776215 | etot = -14.6175140351348 +283000 ekin = 0.376937038993841 | erot = 0.572833827991569 | epot = -15.56728490208 | etot = -14.6175140350946 +284000 ekin = 0.348537747962758 | erot = 0.579081711929156 | epot = -15.5451334949486 | etot = -14.6175140350567 +285000 ekin = 0.320820372083395 | erot = 0.583561068644996 | epot = -15.5218954757513 | etot = -14.6175140350229 +286000 ekin = 0.294282726921591 | erot = 0.586274110944376 | epot = -15.49807087286 | etot = -14.617514034994 +287000 ekin = 0.269347634013421 | erot = 0.58721647590847 | epot = -15.4740781448926 | etot = -14.6175140349707 +288000 ekin = 0.246357704467551 | erot = 0.586373659771232 | epot = -15.450245399192 | etot = -14.6175140349532 +289000 ekin = 0.22557352214567 | erot = 0.583720426230562 | epot = -15.4268079833179 | etot = -14.6175140349417 +290000 ekin = 0.207174962818393 | erot = 0.57922365744791 | epot = -15.4039126552014 | etot = -14.6175140349351 +291000 ekin = 0.191265313940187 | erot = 0.572848780862473 | epot = -15.3816281297352 | etot = -14.6175140349326 +292000 ekin = 0.177877757396419 | erot = 0.564569470031942 | epot = -15.3599612623613 | etot = -14.617514034933 +293000 ekin = 0.166983649288418 | erot = 0.554379837681261 | epot = -15.3388775219044 | etot = -14.6175140349348 +294000 ekin = 0.158501898150678 | erot = 0.542307895558042 | epot = -15.3183238286452 | etot = -14.6175140349364 +295000 ekin = 0.152308641379645 | erot = 0.528428741575596 | epot = -15.298251417892 | etot = -14.6175140349367 +296000 ekin = 0.148246390134139 | erot = 0.512875830575803 | epot = -15.2786362556445 | etot = -14.6175140349346 +297000 ekin = 0.146131889948737 | erot = 0.495848833634457 | epot = -15.2594947585125 | etot = -14.6175140349293 +298000 ekin = 0.145762142540829 | erot = 0.477616979344766 | epot = -15.2408931568064 | etot = -14.6175140349208 +299000 ekin = 0.146918339842591 | erot = 0.458517327975552 | epot = -15.2229497027275 | etot = -14.6175140349094 +300000 ekin = 0.149367830717969 | erot = 0.438948042713275 | epot = -15.205829908327 | etot = -14.6175140348958 +301000 ekin = 0.152864610233931 | erot = 0.419357266834875 | epot = -15.1897359119496 | etot = -14.6175140348808 +302000 ekin = 0.157149122640062 | erot = 0.400228590599294 | epot = -15.1748917481051 | etot = -14.6175140348658 +303000 ekin = 0.16194834771892 | erot = 0.382064246008704 | epot = -15.1615266285792 | etot = -14.6175140348516 +304000 ekin = 0.166977167327322 | erot = 0.365367110080369 | epot = -15.1498583122469 | etot = -14.6175140348392 +305000 ekin = 0.171941885875759 | erot = 0.350622387002877 | epot = -15.1400783077083 | etot = -14.6175140348297 +306000 ekin = 0.176546522696758 | erot = 0.338279561365245 | epot = -15.1323401188853 | etot = -14.6175140348233 +307000 ekin = 0.180502080572099 | erot = 0.328734935092634 | epot = -15.1267510504853 | etot = -14.6175140348206 +308000 ekin = 0.183539117579173 | erot = 0.32231506851894 | epot = -15.1233682209196 | etot = -14.6175140348214 +309000 ekin = 0.185422589168761 | erot = 0.31926113518105 | epot = -15.1221977591756 | etot = -14.6175140348258 +310000 ekin = 0.18596838252546 | erot = 0.319714556778101 | epot = -15.1231969741369 | etot = -14.6175140348333 +311000 ekin = 0.185060444471766 | erot = 0.323704474533048 | epot = -15.1262789538485 | etot = -14.6175140348436 +312000 ekin = 0.18266705569995 | erot = 0.331137883754578 | epot = -15.1313189743107 | etot = -14.6175140348562 +313000 ekin = 0.178854671448202 | erot = 0.341793554574001 | epot = -15.1381622608926 | etot = -14.6175140348704 +314000 ekin = 0.173797674113419 | erot = 0.355321045101389 | epot = -15.1466327541005 | etot = -14.6175140348857 +315000 ekin = 0.167782440686126 | erot = 0.371246117949507 | epot = -15.1565425935371 | etot = -14.6175140349014 +316000 ekin = 0.161204347699483 | erot = 0.388983636697569 | epot = -15.1677020193138 | etot = -14.6175140349167 +317000 ekin = 0.154556738723145 | erot = 0.407858516720337 | epot = -15.1799292903744 | etot = -14.6175140349309 +318000 ekin = 0.148411457828143 | erot = 0.427134549770667 | epot = -15.1930600425422 | etot = -14.6175140349434 +319000 ekin = 0.143391260343367 | erot = 0.446049980955804 | epot = -15.2069552762529 | etot = -14.6175140349537 +320000 ekin = 0.140135163879429 | erot = 0.463857713006082 | epot = -15.2215069118471 | etot = -14.6175140349616 +321000 ekin = 0.139258496830789 | erot = 0.479867117343116 | epot = -15.2366396491412 | etot = -14.6175140349673 +322000 ekin = 0.141309963686665 | erot = 0.493483840953484 | epot = -15.2523078396112 | etot = -14.6175140349711 +323000 ekin = 0.146728465401823 | erot = 0.504243890594755 | epot = -15.2684863909706 | etot = -14.6175140349741 +324000 ekin = 0.155802740978128 | erot = 0.511838753068286 | epot = -15.285155529024 | etot = -14.6175140349776 +325000 ekin = 0.168637192339279 | erot = 0.516129344219886 | epot = -15.3022805715426 | etot = -14.6175140349834 +326000 ekin = 0.185127492740314 | erot = 0.517147991937071 | epot = -15.31978951967 | etot = -14.6175140349926 +327000 ekin = 0.204949583924698 | erot = 0.515089155112464 | epot = -15.3375527740434 | etot = -14.6175140350062 +328000 ekin = 0.227565145375698 | erot = 0.510290835145397 | epot = -15.3553700155455 | etot = -14.6175140350244 +329000 ekin = 0.252245305620947 | erot = 0.503209396461946 | epot = -15.3729687371292 | etot = -14.6175140350463 +330000 ekin = 0.278112223737838 | erot = 0.494390678508285 | epot = -15.3900169373164 | etot = -14.6175140350703 +331000 ekin = 0.304195517643728 | erot = 0.484439927615862 | epot = -15.4061494803532 | etot = -14.6175140350936 +332000 ekin = 0.329497983391289 | erot = 0.473992405220338 | epot = -15.4210044237253 | etot = -14.6175140351137 +333000 ekin = 0.353063353197021 | erot = 0.463685785197061 | epot = -15.4342631735221 | etot = -14.617514035128 +334000 ekin = 0.374038491014966 | erot = 0.454134842084351 | epot = -15.4456873682339 | etot = -14.6175140351346 +335000 ekin = 0.391723520498624 | erot = 0.44590856262641 | epot = -15.4551461182577 | etot = -14.6175140351327 +336000 ekin = 0.405605581596876 | erot = 0.439509690041266 | epot = -15.4626293067607 | etot = -14.6175140351225 +337000 ekin = 0.415374601836511 | erot = 0.435356764652945 | epot = -15.4682454015947 | etot = -14.6175140351053 +338000 ekin = 0.420921997008494 | erot = 0.4337688621957 | epot = -15.4722048942871 | etot = -14.6175140350829 +339000 ekin = 0.422325110445994 | erot = 0.434953376212245 | epot = -15.4747925217162 | etot = -14.6175140350579 +340000 ekin = 0.419821259879065 | erot = 0.438997304560045 | epot = -15.4763325994719 | etot = -14.6175140350328 +341000 ekin = 0.413775534579932 | erot = 0.445862573585468 | epot = -15.4771521431752 | etot = -14.6175140350098 +342000 ekin = 0.404646174019828 | erot = 0.455385967573506 | epot = -15.4775461765844 | etot = -14.617514034991 +343000 ekin = 0.392950705832007 | erot = 0.467284215126369 | epot = -15.4777489559361 | etot = -14.6175140349777 +344000 ekin = 0.379235231728315 | erot = 0.481164689425287 | epot = -15.4779139561242 | etot = -14.6175140349706 +345000 ekin = 0.364048459932831 | erot = 0.49654196729344 | epot = -15.4781044621959 | etot = -14.6175140349696 +346000 ekin = 0.347921358320248 | erot = 0.512860132814242 | epot = -15.4782955261082 | etot = -14.6175140349738 +347000 ekin = 0.331352665808313 | erot = 0.529520204052381 | epot = -15.4783869048424 | etot = -14.6175140349817 +348000 ekin = 0.314799955037007 | erot = 0.545911447468509 | epot = -15.478225437497 | etot = -14.6175140349915 +349000 ekin = 0.298675493175969 | erot = 0.561444708833552 | epot = -15.4776342370106 | etot = -14.6175140350011 +350000 ekin = 0.28334581552179 | erot = 0.575585348315622 | epot = -15.4764451988457 | etot = -14.6175140350083 +351000 ekin = 0.269133730328657 | erot = 0.587883045338955 | epot = -15.474530810679 | etot = -14.6175140350114 +352000 ekin = 0.256321431306528 | erot = 0.597995738138102 | epot = -15.4718312044538 | etot = -14.6175140350092 +353000 ekin = 0.245153509655857 | erot = 0.605705335206491 | epot = -15.4683728798634 | etot = -14.617514035001 +354000 ekin = 0.235838910987786 | erot = 0.610923562934953 | epot = -15.4642765089099 | etot = -14.6175140349872 +355000 ekin = 0.228551231301984 | erot = 0.613687305426088 | epot = -15.4597525716969 | etot = -14.6175140349688 +356000 ekin = 0.223427131308619 | erot = 0.61414390282533 | epot = -15.4550850690815 | etot = -14.6175140349475 +357000 ekin = 0.220563006919496 | erot = 0.612527933402533 | epot = -15.4506049752473 | etot = -14.6175140349253 +358000 ekin = 0.220010333199303 | erot = 0.609131855544879 | epot = -15.4466562236489 | etot = -14.6175140349047 +359000 ekin = 0.221770268741646 | erot = 0.604273418958276 | epot = -15.443557722588 | etot = -14.6175140348881 +360000 ekin = 0.225788163654918 | erot = 0.598262925571842 | epot = -15.4415651241044 | etot = -14.6175140348777 +361000 ekin = 0.231948578438913 | erot = 0.59137325198523 | epot = -15.4408358652996 | etot = -14.6175140348754 +362000 ekin = 0.240071331019464 | erot = 0.583815109039738 | epot = -15.4414004749418 | etot = -14.6175140348826 +363000 ekin = 0.249908988059078 | erot = 0.575719406612622 | epot = -15.4431424295716 | etot = -14.6175140348999 +364000 ekin = 0.261146140583132 | erot = 0.56712790648618 | epot = -15.4457880819966 | etot = -14.6175140349273 +365000 ekin = 0.273400773646818 | erot = 0.557992653604894 | epot = -15.4489074622159 | etot = -14.6175140349642 +366000 ekin = 0.286228056504663 | erot = 0.548184015757871 | epot = -15.4519261072718 | etot = -14.6175140350093 +367000 ekin = 0.299126926926786 | erot = 0.537506547610907 | epot = -15.4541475095983 | etot = -14.6175140350606 +368000 ekin = 0.311549892639084 | erot = 0.525721330951755 | epot = -15.4547852587065 | etot = -14.6175140351156 +369000 ekin = 0.322916493342769 | erot = 0.512572942753926 | epot = -15.4530034712682 | etot = -14.6175140351715 +370000 ekin = 0.332630833324557 | erot = 0.497818805481132 | epot = -15.4479636740308 | etot = -14.6175140352251 +371000 ekin = 0.340103492446634 | erot = 0.481258447415918 | epot = -15.4388759751356 | etot = -14.6175140352731 +372000 ekin = 0.344777943664193 | erot = 0.462760223983496 | epot = -15.4250522029596 | etot = -14.6175140353119 +373000 ekin = 0.346161332162081 | erot = 0.442283380417406 | epot = -15.405958747918 | etot = -14.6175140353385 +374000 ekin = 0.343859062980667 | erot = 0.419893962766177 | epot = -15.3812670610967 | etot = -14.6175140353498 +375000 ekin = 0.337612023151491 | erot = 0.395773904235502 | epot = -15.35089996273 | etot = -14.617514035343 +376000 ekin = 0.327334336193659 | erot = 0.370223433835828 | epot = -15.3150718053453 | etot = -14.6175140353159 +377000 ekin = 0.313148263712968 | erot = 0.3436575453366 | epot = -15.2743198443167 | etot = -14.6175140352671 +378000 ekin = 0.295411338277735 | erot = 0.316597454537734 | epot = -15.2295228280119 | etot = -14.6175140351964 +379000 ekin = 0.274729408510529 | erot = 0.289657740939432 | epot = -15.1819011845551 | etot = -14.6175140351051 +380000 ekin = 0.251948675267414 | erot = 0.263529414055011 | epot = -15.1329921243187 | etot = -14.6175140349963 +381000 ekin = 0.228120837035203 | erot = 0.238958749468097 | epot = -15.0845936213794 | etot = -14.6175140348761 +382000 ekin = 0.204438854506746 | erot = 0.216721270519329 | epot = -15.0386741597779 | etot = -14.6175140347518 +383000 ekin = 0.182146263755385 | erot = 0.19759188098445 | epot = -14.9972521793722 | etot = -14.6175140346323 +384000 ekin = 0.162429780679522 | erot = 0.182311896924387 | epot = -14.9622557121308 | etot = -14.6175140345269 +385000 ekin = 0.146310622123822 | erot = 0.171555128911536 | epot = -14.9353797854792 | etot = -14.6175140344439 +386000 ekin = 0.134552389652403 | erot = 0.165895597224741 | epot = -14.9179620212657 | etot = -14.6175140343886 +387000 ekin = 0.127600986328395 | erot = 0.165779213534325 | epot = -14.9108942342266 | etot = -14.6175140343639 +388000 ekin = 0.125565151523028 | erot = 0.171500950984996 | epot = -14.9145801368772 | etot = -14.6175140343691 +389000 ekin = 0.128237001096973 | erot = 0.183188026636525 | epot = -14.9289390621349 | etot = -14.6175140344014 +390000 ekin = 0.135143637923168 | erot = 0.200788930663413 | epot = -14.9534466030433 | etot = -14.6175140344567 +391000 ekin = 0.145616156499953 | erot = 0.224068074688611 | epot = -14.9871982657191 | etot = -14.6175140345306 +392000 ekin = 0.158862235246809 | erot = 0.252606362171908 | epot = -15.0289826320371 | etot = -14.6175140346184 +393000 ekin = 0.174032087603698 | erot = 0.285808726839658 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003915 | erot = 0.322920107512839 | epot = -15.1307068493349 | etot = -14.6175140348181 +395000 ekin = 0.206769905102427 | erot = 0.363051013228117 | epot = -15.1873349532527 | etot = -14.6175140349221 +396000 ekin = 0.222780272470673 | erot = 0.405212687947373 | epot = -15.2455069954414 | etot = -14.6175140350234 +397000 ekin = 0.23765569871957 | erot = 0.448360183482314 | epot = -15.3035299173199 | etot = -14.6175140351181 +398000 ekin = 0.250862154070766 | erot = 0.491439914329229 | epot = -15.3598161036022 | etot = -14.6175140352022 +399000 ekin = 0.261993055954332 | erot = 0.533437059170124 | epot = -15.4129441503972 | etot = -14.6175140352727 +400000 ekin = 0.270776550507805 | erot = 0.573417887949055 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831016468 | erot = 0.610562842823512 | epot = -15.505152709206 | etot = -14.617514035366 +402000 ekin = 0.280882158892238 | erot = 0.644187798759056 | epot = -15.5425839930397 | etot = -14.6175140353884 +403000 ekin = 0.282301228579434 | erot = 0.673752968641712 | epot = -15.5735682326173 | etot = -14.6175140353962 +404000 ekin = 0.281534519812515 | erot = 0.698860907481931 | epot = -15.5979094626858 | etot = -14.6175140353913 +405000 ekin = 0.278857975737129 | erot = 0.719246574878154 | epot = -15.6156185859915 | etot = -14.6175140353763 +406000 ekin = 0.274600555759475 | erot = 0.73476315739679 | epot = -15.6268777485094 | etot = -14.6175140353531 +407000 ekin = 0.269124923358509 | erot = 0.745367259285065 | epot = -15.6320062179673 | etot = -14.6175140353237 +408000 ekin = 0.262811853165719 | erot = 0.751106276665231 | epot = -15.63143216512 | etot = -14.6175140352891 +409000 ekin = 0.256049112192117 | erot = 0.752109968276187 | epot = -15.6256731157185 | etot = -14.6175140352502 +410000 ekin = 0.249224269809732 | erot = 0.74858433225965 | epot = -15.6153226372768 | etot = -14.6175140352074 +411000 ekin = 0.242720888553437 | erot = 0.740809103918433 | epot = -15.6010440276326 | etot = -14.6175140351607 +412000 ekin = 0.236916379506095 | erot = 0.729136085380854 | epot = -15.5835664999974 | etot = -14.6175140351104 +413000 ekin = 0.232179735243653 | erot = 0.713985498456999 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642243 | erot = 0.695838652585891 | epot = -15.5422203202302 | etot = -14.6175140350021 +415000 ekin = 0.227317772307856 | erot = 0.675225695396218 | epot = -15.5200575026509 | etot = -14.6175140349469 +416000 ekin = 0.227838940777607 | erot = 0.652708261105161 | epot = -15.4980612367764 | etot = -14.6175140348937 +417000 ekin = 0.230697970866891 | erot = 0.628857925336047 | epot = -15.4770699310479 | etot = -14.617514034845 +418000 ekin = 0.236104416120681 | erot = 0.604232291329749 | epot = -15.4578507422538 | etot = -14.6175140348034 +419000 ekin = 0.244194252200401 | erot = 0.579351108945114 | epot = -15.4410593959166 | etot = -14.6175140347711 +420000 ekin = 0.255014214168464 | erot = 0.554674986841152 | epot = -15.4272032357598 | etot = -14.6175140347502 +421000 ekin = 0.268508458340295 | erot = 0.530589008736334 | epot = -15.4166115018185 | etot = -14.6175140347418 +422000 ekin = 0.284509119560496 | erot = 0.507392982380571 | epot = -15.4094161366875 | etot = -14.6175140347464 +423000 ekin = 0.302732060426934 | erot = 0.485299248118979 | epot = -15.4055453433093 | etot = -14.6175140347634 +424000 ekin = 0.322778728051398 | erot = 0.464438075670481 | epot = -15.4047308385137 | etot = -14.6175140347918 +425000 ekin = 0.344144594922637 | erot = 0.444869796712131 | epot = -15.4065284264641 | etot = -14.6175140348293 +426000 ekin = 0.366234204300038 | erot = 0.426602052983704 | epot = -15.4103502921573 | etot = -14.6175140348735 +427000 ekin = 0.388382398339816 | erot = 0.409609962240036 | epot = -15.4155063955013 | etot = -14.6175140349214 +428000 ekin = 0.409880900047524 | erot = 0.393856678091899 | epot = -15.4212516131094 | etot = -14.6175140349699 +429000 ekin = 0.430009061106479 | erot = 0.379311788381591 | epot = -15.4268348845041 | etot = -14.617514035016 +430000 ekin = 0.448067283636575 | erot = 0.3659652824005 | epot = -15.4315466010941 | etot = -14.617514035057 +431000 ekin = 0.463411378723588 | erot = 0.353835411175161 | epot = -15.4347608249895 | etot = -14.6175140350907 +432000 ekin = 0.475485941535269 | erot = 0.342969616703674 | epot = -15.4359695933546 | etot = -14.6175140351156 +433000 ekin = 0.483854704021334 | erot = 0.333438714396283 | epot = -15.4348074535483 | etot = -14.6175140351307 +434000 ekin = 0.488225698519521 | erot = 0.325325491782385 | epot = -15.4310652254377 | etot = -14.6175140351358 +435000 ekin = 0.48846961521868 | erot = 0.318709988965965 | epot = -15.4246936393157 | etot = -14.6175140351311 +436000 ekin = 0.484629100798397 | erot = 0.313653867974891 | epot = -15.4157970038909 | etot = -14.6175140351176 +437000 ekin = 0.476917712285193 | erot = 0.310186654191006 | epot = -15.4046184015729 | etot = -14.6175140350967 +438000 ekin = 0.465707830236428 | erot = 0.308296241623089 | epot = -15.3915181069294 | etot = -14.6175140350699 +439000 ekin = 0.45150753680146 | erot = 0.30792515377069 | epot = -15.3769467256113 | etot = -14.6175140350391 +440000 ekin = 0.434927659014138 | erot = 0.308973010492868 | epot = -15.3614147045135 | etot = -14.6175140350065 +441000 ekin = 0.416641657349937 | erot = 0.311304747383582 | epot = -15.3454604397074 | etot = -14.6175140349739 +442000 ekin = 0.397341542601571 | erot = 0.314762618736297 | epot = -15.3296181962812 | etot = -14.6175140349433 +443000 ekin = 0.377694362715545 | erot = 0.319179725729324 | epot = -15.314388123361 | etot = -14.6175140349161 +444000 ekin = 0.358304425136817 | erot = 0.32439329819003 | epot = -15.3002117582203 | etot = -14.6175140348934 +445000 ekin = 0.339684383335156 | erot = 0.330254911559461 | epot = -15.2874533297707 | etot = -14.6175140348761 +446000 ekin = 0.322237701351822 | erot = 0.336636009508 | epot = -15.2763877457241 | etot = -14.6175140348643 +447000 ekin = 0.30625308658371 | erot = 0.34342824275766 | epot = -15.2671953641993 | etot = -14.6175140348579 +448000 ekin = 0.291909091343975 | erot = 0.350538602019967 | epot = -15.2599617282208 | etot = -14.6175140348568 +449000 ekin = 0.279285717664377 | erot = 0.357880263087886 | epot = -15.254680015613 | etot = -14.6175140348608 +450000 ekin = 0.268379332693754 | erot = 0.365360767815974 | epot = -15.2512541353793 | etot = -14.6175140348696 +451000 ekin = 0.259117719163031 | erot = 0.372869677558793 | epot = -15.2495014316051 | etot = -14.6175140348833 +452000 ekin = 0.251373384973835 | erot = 0.380268095669032 | epot = -15.2491555155445 | etot = -14.6175140349017 +453000 ekin = 0.24497482412797 | erot = 0.387382402362676 | epot = -15.2498712614149 | etot = -14.6175140349243 +454000 ekin = 0.239716691076598 | erot = 0.394004131859313 | epot = -15.251234857886 | etot = -14.6175140349501 +455000 ekin = 0.235370413814522 | erot = 0.399897145639913 | epot = -15.252781594432 | etot = -14.6175140349776 +456000 ekin = 0.231696513790871 | erot = 0.404812188422525 | epot = -15.254022737218 | etot = -14.6175140350046 +457000 ekin = 0.22845901443235 | erot = 0.408507709512969 | epot = -15.2544807589739 | etot = -14.6175140350285 +458000 ekin = 0.225441196082656 | erot = 0.41077470562198 | epot = -15.2537299367515 | etot = -14.6175140350469 +459000 ekin = 0.22246101894078 | erot = 0.411462514810095 | epot = -15.251437568808 | etot = -14.6175140350572 +460000 ekin = 0.219384094438714 | erot = 0.410502136527495 | epot = -15.2474002660241 | etot = -14.6175140350579 +461000 ekin = 0.21613224524022 | erot = 0.40792384413126 | epot = -15.2415701244196 | etot = -14.6175140350481 +462000 ekin = 0.212686361973382 | erot = 0.403866554422734 | epot = -15.2340669514243 | etot = -14.6175140350282 +463000 ekin = 0.209083218482854 | erot = 0.398577486489151 | epot = -15.2251747399712 | etot = -14.6175140349992 +464000 ekin = 0.20540688826373 | erot = 0.392401883856613 | epot = -15.2153228070836 | etot = -14.6175140349633 +465000 ekin = 0.201776197881068 | erot = 0.385763783461919 | epot = -15.2050540162659 | etot = -14.6175140349229 +466000 ekin = 0.198330130961181 | erot = 0.379139817336986 | epot = -15.1949839831793 | etot = -14.6175140348811 +467000 ekin = 0.195213224017124 | erot = 0.373028711257475 | epot = -15.1857559701151 | etot = -14.6175140348405 +468000 ekin = 0.192562810062158 | erot = 0.367919448414916 | epot = -15.1779962932808 | etot = -14.6175140348037 +469000 ekin = 0.190499545154769 | erot = 0.364261004085612 | epot = -15.1722745840131 | etot = -14.6175140347727 +470000 ekin = 0.18912208603274 | erot = 0.362436180586983 | epot = -15.1690723013684 | etot = -14.6175140347487 +471000 ekin = 0.188506156938867 | erot = 0.362741456207278 | epot = -15.1687616478786 | etot = -14.6175140347325 +472000 ekin = 0.188707621222394 | erot = 0.365373993438347 | epot = -15.1715956493845 | etot = -14.6175140347238 +473000 ekin = 0.189768618622282 | erot = 0.370426120543888 | epot = -15.1777087738883 | etot = -14.6175140347222 +474000 ekin = 0.191725397341772 | erot = 0.377886798112635 | epot = -15.1871262301808 | etot = -14.6175140347264 +475000 ekin = 0.194616213071371 | erot = 0.387648901412467 | epot = -15.1997791492193 | etot = -14.6175140347354 +476000 ekin = 0.19848763616133 | erot = 0.399520678155556 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790430575 | erot = 0.413239540254448 | epot = -15.234151365449 | etot = -14.617514034764 +478000 ekin = 0.209415519783994 | erot = 0.428486466926518 | epot = -15.2554160214928 | etot = -14.6175140347823 +479000 ekin = 0.216615156595488 | erot = 0.444899686771521 | epot = -15.2790288781697 | etot = -14.6175140348027 +480000 ekin = 0.225067223158495 | erot = 0.462086880017487 | epot = -15.3046681380014 | etot = -14.6175140348255 +481000 ekin = 0.234826185148526 | erot = 0.479635803738694 | epot = -15.3319760237382 | etot = -14.6175140348509 +482000 ekin = 0.24591693935593 | erot = 0.497123799837189 | epot = -15.3605547740723 | etot = -14.6175140348792 +483000 ekin = 0.258322039581471 | erot = 0.514126984880484 | epot = -15.3899630593723 | etot = -14.6175140349103 +484000 ekin = 0.271971667055458 | erot = 0.530229960568097 | epot = -15.4197156625675 | etot = -14.617514034944 +485000 ekin = 0.286738030810237 | erot = 0.545036619609161 | epot = -15.4492886853988 | etot = -14.6175140349794 +486000 ekin = 0.302435294442602 | erot = 0.558182125190157 | epot = -15.4781314546481 | etot = -14.6175140350154 +487000 ekin = 0.318825369858635 | erot = 0.569345540302413 | epot = -15.5056849452114 | etot = -14.6175140350504 +488000 ekin = 0.335629120856599 | erot = 0.578262027782435 | epot = -15.5314051837218 | etot = -14.6175140350827 +489000 ekin = 0.352541803825719 | erot = 0.584733173542254 | epot = -15.5547890124787 | etot = -14.6175140351108 +490000 ekin = 0.369251041133798 | erot = 0.58863390237619 | epot = -15.5753989786432 | etot = -14.6175140351332 +491000 ekin = 0.385455339944008 | erot = 0.589914693970058 | epot = -15.5928840690631 | etot = -14.6175140351491 +492000 ekin = 0.40088115647899 | erot = 0.588598334680754 | epot = -15.6069935263179 | etot = -14.6175140351581 +493000 ekin = 0.415296746377553 | erot = 0.584771169137649 | epot = -15.6175819506758 | etot = -14.6175140351606 +494000 ekin = 0.428521503102931 | erot = 0.578569614095801 | epot = -15.6246051523561 | etot = -14.6175140351573 +495000 ekin = 0.440430011858771 | erot = 0.570163426568569 | epot = -15.6281074735768 | etot = -14.6175140351495 +496000 ekin = 0.450950706316734 | erot = 0.559737766477586 | epot = -15.628202507933 | etot = -14.6175140351387 +497000 ekin = 0.460059581798191 | erot = 0.547476355485745 | epot = -15.6250499724103 | etot = -14.6175140351264 +498000 ekin = 0.467769906492318 | erot = 0.533547985555278 | epot = -15.6188319271617 | etot = -14.6175140351141 +499000 ekin = 0.474119221073082 | erot = 0.518098277332704 | epot = -15.6097315335085 | etot = -14.6175140351027 +500000 ekin = 0.47915510663518 | erot = 0.501247978937513 | epot = -15.5979171206656 | etot = -14.6175140350929 +501000 ekin = 0.482921233338969 | erot = 0.483098304082662 | epot = -15.5835335725064 | etot = -14.6175140350848 +502000 ekin = 0.485445093649088 | erot = 0.463742920559554 | epot = -15.5667020492864 | etot = -14.6175140350777 +503000 ekin = 0.486728599209648 | erot = 0.443285305605623 | epot = -15.5475279398862 | etot = -14.6175140350709 +504000 ekin = 0.486742408087926 | erot = 0.421859374631785 | epot = -15.5261158177828 | etot = -14.6175140350631 +505000 ekin = 0.485424480827694 | erot = 0.399650657768087 | epot = -15.5025891736488 | etot = -14.617514035053 +506000 ekin = 0.48268297341187 | erot = 0.376914939267219 | epot = -15.4771119477182 | etot = -14.6175140350392 +507000 ekin = 0.478403198154612 | erot = 0.353991273961029 | epot = -15.4499085071364 | etot = -14.6175140350208 +508000 ekin = 0.472458052935441 | erot = 0.331306710133916 | epot = -15.4212787980666 | etot = -14.6175140349972 +509000 ekin = 0.46472106285539 | erot = 0.309370883447747 | epot = -15.3916059812718 | etot = -14.6175140349687 +510000 ekin = 0.455081004104095 | erot = 0.288759823578743 | epot = -15.3613548626186 | etot = -14.6175140349358 +511000 ekin = 0.443456979180403 | erot = 0.270089690707411 | epot = -15.3310607047875 | etot = -14.6175140348996 +512000 ekin = 0.429812848219575 | erot = 0.25398253489869 | epot = -15.3013094179802 | etot = -14.6175140348619 +513000 ekin = 0.414169942618988 | erot = 0.241027258547328 | epot = -15.2727112359908 | etot = -14.6175140348245 +514000 ekin = 0.396617122319459 | erot = 0.231739657368316 | epot = -15.245870814477 | etot = -14.6175140347893 +515000 ekin = 0.377317407138787 | erot = 0.226525548757195 | epot = -15.2213569906539 | etot = -14.6175140347579 +516000 ekin = 0.356510629533613 | erot = 0.225650587239684 | epot = -15.1996752515051 | etot = -14.6175140347318 +517000 ekin = 0.334511811731556 | erot = 0.229219509886492 | epot = -15.1812453563299 | etot = -14.6175140347118 +518000 ekin = 0.311705249160021 | erot = 0.23716641592675 | epot = -15.1663856997854 | etot = -14.6175140346987 +519000 ekin = 0.288534562405509 | erot = 0.249256456193826 | epot = -15.1553050532917 | etot = -14.6175140346923 +520000 ekin = 0.265489234982404 | erot = 0.265098165451267 | epot = -15.1481014351262 | etot = -14.6175140346925 +521000 ekin = 0.243088358087729 | erot = 0.284164745160129 | epot = -15.1447671379464 | etot = -14.6175140346986 +522000 ekin = 0.221862437060792 | erot = 0.305821970140486 | epot = -15.1451984419111 | etot = -14.6175140347098 +523000 ekin = 0.202334169776215 | erot = 0.329360070797338 | epot = -15.149208275299 | etot = -14.6175140347255 +524000 ekin = 0.184999091076189 | erot = 0.354026911471086 | epot = -15.1565400372918 | etot = -14.6175140347445 +525000 ekin = 0.170306912739355 | erot = 0.379059948771691 | epot = -15.1668808962774 | etot = -14.6175140347664 +526000 ekin = 0.158644243148445 | erot = 0.403715126925631 | epot = -15.1798734048646 | etot = -14.6175140347905 +527000 ekin = 0.150319367666608 | erot = 0.427291025812717 | epot = -15.1951244282958 | etot = -14.6175140348165 +528000 ekin = 0.145549592055318 | erot = 0.449147424933815 | epot = -15.2122110518333 | etot = -14.6175140348441 +529000 ekin = 0.144451603984815 | erot = 0.46871812185095 | epot = -15.2306837607091 | etot = -14.6175140348734 +530000 ekin = 0.147035267138349 | erot = 0.485518371011605 | epot = -15.2500676730542 | etot = -14.6175140349042 +531000 ekin = 0.153201203684292 | erot = 0.499147835497304 | epot = -15.2698630741182 | etot = -14.6175140349366 +532000 ekin = 0.162742448479717 | erot = 0.509290301682708 | epot = -15.2895467851327 | etot = -14.6175140349702 +533000 ekin = 0.175350354881916 | erot = 0.515711587206721 | epot = -15.3085759770934 | etot = -14.6175140350047 +534000 ekin = 0.190624856013519 | erot = 0.518257146630614 | epot = -15.3263960376834 | etot = -14.6175140350393 +535000 ekin = 0.208088493536824 | erot = 0.516850140104756 | epot = -15.3424526687142 | etot = -14.6175140350726 +536000 ekin = 0.227204325842689 | erot = 0.511491240065728 | epot = -15.3562096010119 | etot = -14.6175140351035 +537000 ekin = 0.247396768812984 | erot = 0.502260311074185 | epot = -15.3671711150173 | etot = -14.6175140351302 +538000 ekin = 0.268074342413392 | erot = 0.489319600961478 | epot = -15.3749079785256 | etot = -14.6175140351508 +539000 ekin = 0.288653182933449 | erot = 0.4729176796722 | epot = -15.3790848977693 | etot = -14.6175140351637 +540000 ekin = 0.308579985825782 | erot = 0.453392904739592 | epot = -15.3794869257329 | etot = -14.6175140351675 +541000 ekin = 0.327353008191246 | erot = 0.431174973010967 | epot = -15.3760420163633 | etot = -14.6175140351611 +542000 ekin = 0.344539853506965 | erot = 0.406783142889028 | epot = -15.3688370315399 | etot = -14.6175140351439 +543000 ekin = 0.359790986513993 | erot = 0.380819988063805 | epot = -15.3581250096939 | etot = -14.6175140351161 +544000 ekin = 0.37284826309085 | erot = 0.353960030672464 | epot = -15.344322328842 | etot = -14.6175140350787 +545000 ekin = 0.383548167009815 | erot = 0.326933212481791 | epot = -15.3279954145248 | etot = -14.6175140350332 +546000 ekin = 0.391819867385749 | erot = 0.300503784237994 | epot = -15.3098376866053 | etot = -14.6175140349815 +547000 ekin = 0.397678590182396 | erot = 0.275445713887096 | epot = -15.2906383389958 | etot = -14.6175140349263 +548000 ekin = 0.401215088504832 | erot = 0.252516050366015 | epot = -15.2712451737408 | etot = -14.6175140348699 +549000 ekin = 0.402582175512791 | erot = 0.232427794767637 | epot = -15.2525240050959 | etot = -14.6175140348155 +550000 ekin = 0.401979352687969 | erot = 0.215823740833009 | epot = -15.2353171282862 | etot = -14.6175140347652 +551000 ekin = 0.399636550193996 | erot = 0.203252510909739 | epot = -15.220403095825 | etot = -14.6175140347213 +552000 ekin = 0.395797934840894 | erot = 0.195147714573778 | epot = -15.2084596841007 | etot = -14.617514034686 +553000 ekin = 0.390706676476196 | erot = 0.191810879117336 | epot = -15.2000315902546 | etot = -14.6175140346611 +554000 ekin = 0.384591526958096 | erot = 0.19339860945437 | epot = -15.1955041710601 | etot = -14.6175140346476 +555000 ekin = 0.377656068332676 | erot = 0.199914362894006 | epot = -15.1950844658734 | etot = -14.6175140346467 +556000 ekin = 0.370071512615683 | erot = 0.211205266307111 | epot = -15.1987908135806 | etot = -14.6175140346578 +557000 ekin = 0.361973939272813 | erot = 0.226964515102972 | epot = -15.2064524890562 | etot = -14.6175140346805 +558000 ekin = 0.353466765020817 | erot = 0.246739996102199 | epot = -15.2177207958362 | etot = -14.6175140347132 +559000 ekin = 0.344628961765223 | erot = 0.269949765670651 | epot = -15.2320927621895 | etot = -14.6175140347536 +560000 ekin = 0.335528980568065 | erot = 0.295904778796298 | epot = -15.248947794163 | etot = -14.6175140347986 +561000 ekin = 0.326243446081694 | erot = 0.32383871490908 | epot = -15.2675961958353 | etot = -14.6175140348445 +562000 ekin = 0.316878486813705 | erot = 0.352943857553535 | epot = -15.2873363792542 | etot = -14.617514034887 +563000 ekin = 0.307590234581993 | erot = 0.382410843957943 | epot = -15.3075151134627 | etot = -14.6175140349227 +564000 ekin = 0.298599911427723 | erot = 0.411468934029848 | epot = -15.3275828804063 | etot = -14.6175140349488 +565000 ekin = 0.290198521501613 | erot = 0.439422606477982 | epot = -15.3471351629436 | etot = -14.617514034964 +566000 ekin = 0.282736992095915 | erot = 0.465680158920146 | epot = -15.3659311859852 | etot = -14.6175140349691 +567000 ekin = 0.276599956454237 | erot = 0.489770841523137 | epot = -15.3838848329439 | etot = -14.6175140349665 +568000 ekin = 0.272165052790849 | erot = 0.51134888782089 | epot = -15.4010279755719 | etot = -14.6175140349602 +569000 ekin = 0.269753809413351 | erot = 0.530185258477429 | epot = -15.4174531028455 | etot = -14.6175140349547 +570000 ekin = 0.269583567607364 | erot = 0.546150320474836 | epot = -15.4332479230362 | etot = -14.617514034954 +571000 ekin = 0.271731068577875 | erot = 0.559192265325752 | epot = -15.4484373688642 | etot = -14.6175140349606 +572000 ekin = 0.276116495687091 | erot = 0.569316321634121 | epot = -15.4629468522959 | etot = -14.6175140349747 +573000 ekin = 0.282512256444534 | erot = 0.576569321998237 | epot = -15.4765956134374 | etot = -14.6175140349946 +574000 ekin = 0.290574483947443 | erot = 0.58103049076154 | epot = -15.4891190097262 | etot = -14.6175140350172 +575000 ekin = 0.299890113326593 | erot = 0.582808418137594 | epot = -15.5002125665028 | etot = -14.6175140350386 +576000 ekin = 0.310029076130859 | erot = 0.582041678954832 | epot = -15.5095847901412 | etot = -14.6175140350555 +577000 ekin = 0.320591144135675 | erot = 0.578899817193377 | epot = -15.5170049963946 | etot = -14.6175140350655 +578000 ekin = 0.331239680817734 | erot = 0.573581904321388 | epot = -15.5223356202072 | etot = -14.6175140350681 +579000 ekin = 0.341718767395713 | erot = 0.566311213814816 | epot = -15.5255440162742 | etot = -14.6175140350637 +580000 ekin = 0.351854361646192 | erot = 0.557326170820746 | epot = -15.5266945675209 | etot = -14.617514035054 +581000 ekin = 0.361543170719959 | erot = 0.546869043111512 | epot = -15.5259262488727 | etot = -14.6175140350412 +582000 ekin = 0.370734291431731 | erot = 0.535174473618127 | epot = -15.5234228000774 | etot = -14.6175140350275 +583000 ekin = 0.37940854514636 | erot = 0.522459863754317 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.387559338332064 | erot = 0.50891899993969 | epot = -15.5139923732753 | etot = -14.6175140350036 +585000 ekin = 0.395177418309436 | erot = 0.494719483694829 | epot = -15.5074109369994 | etot = -14.6175140349952 +586000 ekin = 0.402240533516594 | erot = 0.480003760424791 | epot = -15.4997583289309 | etot = -14.6175140349895 +587000 ekin = 0.408707997145263 | erot = 0.464893014294175 | epot = -15.4911150464257 | etot = -14.6175140349862 +588000 ekin = 0.41451954577295 | erot = 0.449492951760516 | epot = -15.4815265325182 | etot = -14.6175140349847 +589000 ekin = 0.419597612555334 | erot = 0.43390048790532 | epot = -15.4710121354448 | etot = -14.6175140349841 +590000 ekin = 0.423852083806567 | erot = 0.418210489542958 | epot = -15.4595766083332 | etot = -14.6175140349837 +591000 ekin = 0.427186671517479 | erot = 0.402521929657892 | epot = -15.447222636158 | etot = -14.6175140349826 +592000 ekin = 0.429506137373686 | erot = 0.386943005728737 | epot = -15.4339631780827 | etot = -14.6175140349802 +593000 ekin = 0.430723706116615 | erot = 0.371594936609099 | epot = -15.4198326777017 | etot = -14.617514034976 +594000 ekin = 0.430768094953839 | erot = 0.356614269836478 | epot = -15.4048963997596 | etot = -14.6175140349693 +595000 ekin = 0.42958966483036 | erot = 0.34215360916983 | epot = -15.3892573089602 | etot = -14.61751403496 +596000 ekin = 0.427165296133674 | erot = 0.328380718540701 | epot = -15.3730600496226 | etot = -14.6175140349482 +597000 ekin = 0.423501658500188 | erot = 0.315475989401846 | epot = -15.3564916828361 | etot = -14.617514034934 +598000 ekin = 0.418636501255824 | erot = 0.30362835958022 | epot = -15.3397788957539 | etot = -14.6175140349178 +599000 ekin = 0.412638207582771 | erot = 0.293029673722298 | epot = -15.3231819162053 | etot = -14.6175140349002 +600000 ekin = 0.405603414753992 | erot = 0.283867637225037 | epot = -15.306985086861 | etot = -14.6175140348819 +601000 ekin = 0.397652939448924 | erot = 0.27631757335997 | epot = -15.2914845476729 | etot = -14.617514034864 +602000 ekin = 0.388926339151977 | erot = 0.270533300127966 | epot = -15.2769736741272 | etot = -14.6175140348472 +603000 ekin = 0.379575547711323 | erot = 0.266637582798157 | epot = -15.2637271653422 | etot = -14.6175140348327 +604000 ekin = 0.369758112224678 | erot = 0.264712769809213 | epot = -15.2519849168553 | etot = -14.6175140348214 +605000 ekin = 0.359630614964776 | erot = 0.264792359550131 | epot = -15.241937009329 | etot = -14.617514034814 +606000 ekin = 0.349342882571482 | erot = 0.266854337886994 | epot = -15.2337112552696 | etot = -14.6175140348111 +607000 ekin = 0.339033558751721 | erot = 0.270817131627805 | epot = -15.2273647251923 | etot = -14.6175140348128 +608000 ekin = 0.328827538259558 | erot = 0.276538908097645 | epot = -15.2228804811762 | etot = -14.617514034819 +609000 ekin = 0.318835621087791 | erot = 0.283820700144912 | epot = -15.2201703560617 | etot = -14.617514034829 +610000 ekin = 0.309156542568471 | erot = 0.292413461056483 | epot = -15.2190840384669 | etot = -14.617514034842 +611000 ekin = 0.29988127210835 | erot = 0.302028697870677 | epot = -15.2194240048356 | etot = -14.6175140348566 +612000 ekin = 0.291099167856382 | erot = 0.312351863790435 | epot = -15.2209650665183 | etot = -14.6175140348715 +613000 ekin = 0.282905257831731 | erot = 0.323057294042835 | epot = -15.2234765867597 | etot = -14.6175140348851 +614000 ekin = 0.275407632339994 | erot = 0.333823223653581 | epot = -15.2267448908899 | etot = -14.6175140348963 +615000 ekin = 0.268733725567278 | erot = 0.344345386321387 | epot = -15.2305931467927 | etot = -14.617514034904 +616000 ekin = 0.263034181136557 | erot = 0.35434787992739 | epot = -15.2348960959719 | etot = -14.6175140349079 +617000 ekin = 0.258483071857821 | erot = 0.363590372787447 | epot = -15.2395874795532 | etot = -14.6175140349079 +618000 ekin = 0.255273496413574 | erot = 0.371871254538827 | epot = -15.2446587858571 | etot = -14.6175140349047 +619000 ekin = 0.253608004174632 | erot = 0.37902692128715 | epot = -15.2501489603613 | etot = -14.6175140348995 +620000 ekin = 0.253683881421992 | erot = 0.384927934513618 | epot = -15.2561258508295 | etot = -14.6175140348939 +621000 ekin = 0.255674023709804 | erot = 0.389473226071993 | epot = -15.2626612846714 | etot = -14.6175140348896 +622000 ekin = 0.25970485336757 | erot = 0.392583779639758 | epot = -15.2698026678959 | etot = -14.6175140348885 +623000 ekin = 0.265833429999403 | erot = 0.394197274405735 | epot = -15.2775447392974 | etot = -14.6175140348923 +624000 ekin = 0.274026439188228 | erot = 0.394265031624551 | epot = -15.2858055057147 | etot = -14.6175140349019 +625000 ekin = 0.284144015738384 | erot = 0.392752285176118 | epot = -15.2944103358322 | etot = -14.6175140349177 +626000 ekin = 0.295931256226139 | erot = 0.389642344380343 | epot = -15.3030876355457 | etot = -14.6175140349392 +627000 ekin = 0.309019727829663 | erot = 0.38494467650416 | epot = -15.3114784392987 | etot = -14.6175140349649 +628000 ekin = 0.322940275279064 | erot = 0.378706350959343 | epot = -15.3191606612307 | etot = -14.6175140349923 +629000 ekin = 0.337147043698277 | erot = 0.37102569897414 | epot = -15.3256867776908 | etot = -14.6175140350184 +630000 ekin = 0.351051052994981 | erot = 0.362066500826367 | epot = -15.3306315888613 | etot = -14.6175140350399 +631000 ekin = 0.364060148819096 | erot = 0.352070586245494 | epot = -15.333644770118 | etot = -14.6175140350534 +632000 ekin = 0.375621025661737 | erot = 0.341366514680777 | epot = -15.3345015753988 | etot = -14.6175140350563 +633000 ekin = 0.385258541224816 | erot = 0.33037209230534 | epot = -15.3331446685769 | etot = -14.6175140350467 +634000 ekin = 0.392607865616762 | erot = 0.31958895649352 | epot = -15.3297108571345 | etot = -14.6175140350242 +635000 ekin = 0.39743609727868 | erot = 0.309588318033271 | epot = -15.3245384503017 | etot = -14.6175140349897 +636000 ekin = 0.399651602685353 | erot = 0.30098809437835 | epot = -15.318153732009 | etot = -14.6175140349453 +637000 ekin = 0.399301141333129 | erot = 0.294422893568983 | epot = -15.3112380697961 | etot = -14.617514034894 +638000 ekin = 0.396556439147407 | erot = 0.290509369489655 | epot = -15.3045798434767 | etot = -14.6175140348397 +639000 ekin = 0.391692975513997 | erot = 0.289810143797434 | epot = -15.2990171540975 | etot = -14.617514034786 +640000 ekin = 0.385064212934161 | erot = 0.292799653113688 | epot = -15.2953779007847 | etot = -14.6175140347369 +641000 ekin = 0.377074355551302 | erot = 0.299834934663062 | epot = -15.2944233249094 | etot = -14.6175140346951 +642000 ekin = 0.368152133961515 | erot = 0.311133625026309 | epot = -15.2967997936509 | etot = -14.6175140346631 +643000 ekin = 0.358727298275111 | erot = 0.326760494743868 | epot = -15.3030018276614 | etot = -14.6175140346424 +644000 ekin = 0.349210670243499 | erot = 0.346622862554325 | epot = -15.3133475674317 | etot = -14.6175140346339 +645000 ekin = 0.339977915474886 | erot = 0.370474376280189 | epot = -15.3279663263927 | etot = -14.6175140346376 +646000 ekin = 0.331356734049287 | erot = 0.397926004729598 | epot = -15.3467967734319 | etot = -14.617514034653 +647000 ekin = 0.323616951062021 | erot = 0.428462692622343 | epot = -15.3695936783637 | etot = -14.6175140346794 +648000 ekin = 0.316962984679749 | erot = 0.461463981264525 | epot = -15.3959410006599 | etot = -14.6175140347156 +649000 ekin = 0.311528303721769 | erot = 0.496226945506609 | epot = -15.4252692839889 | etot = -14.6175140347605 +650000 ekin = 0.307371814502051 | erot = 0.53199011331203 | epot = -15.4568759626267 | etot = -14.6175140348127 +651000 ekin = 0.304476169211528 | erot = 0.567957247023637 | epot = -15.4899474511057 | etot = -14.6175140348705 +652000 ekin = 0.302748327843063 | erot = 0.603320352539344 | epot = -15.523582715315 | etot = -14.6175140349325 +653000 ekin = 0.302022769689561 | erot = 0.637281675063983 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594154 | erot = 0.669074745116258 | epot = -15.5886565037723 | etot = -14.6175140350619 +655000 ekin = 0.302594671774775 | erot = 0.697984728110365 | epot = -15.6180934350103 | etot = -14.6175140351252 +656000 ekin = 0.303271161273661 | erot = 0.723368330432067 | epot = -15.6441535268902 | etot = -14.6175140351845 +657000 ekin = 0.303736663270792 | erot = 0.744673311812443 | epot = -15.6659240103206 | etot = -14.6175140352373 +658000 ekin = 0.303620889262384 | erot = 0.761457272710392 | epot = -15.6825921972542 | etot = -14.6175140352814 +659000 ekin = 0.302563666907984 | erot = 0.773404945481054 | epot = -15.6934826477032 | etot = -14.6175140353142 +660000 ekin = 0.300235395695091 | erot = 0.780343280385843 | epot = -15.698092711415 | etot = -14.6175140353341 +661000 ekin = 0.296355710531902 | erot = 0.782250083093143 | epot = -15.6961198289647 | etot = -14.6175140353397 +662000 ekin = 0.290710478297184 | erot = 0.779257959177687 | epot = -15.6874824728051 | etot = -14.6175140353302 +663000 ekin = 0.283165147463639 | erot = 0.77165065199169 | epot = -15.6723298347614 | etot = -14.6175140353061 +664000 ekin = 0.273673427176448 | erot = 0.759850562455872 | epot = -15.6510380249006 | etot = -14.6175140352683 +665000 ekin = 0.262280913452385 | erot = 0.744397727319057 | epot = -15.6241926759903 | etot = -14.6175140352189 +666000 ekin = 0.249123647022483 | erot = 0.7259212317447 | epot = -15.5925589139278 | etot = -14.6175140351606 +667000 ekin = 0.234422061210147 | erot = 0.705104954965032 | epot = -15.5570410512716 | etot = -14.6175140350964 +668000 ekin = 0.218471158369324 | erot = 0.682650243124776 | epot = -15.5186354365237 | etot = -14.6175140350296 +669000 ekin = 0.201627981911843 | erot = 0.659238455806553 | epot = -15.4783804726815 | etot = -14.6175140349632 +670000 ekin = 0.184297501939065 | erot = 0.635496303880898 | epot = -15.43730784072 | etot = -14.6175140349001 +671000 ekin = 0.166917915805004 | erot = 0.611966525748027 | epot = -15.3963984763956 | etot = -14.6175140348426 +672000 ekin = 0.149946120674196 | erot = 0.589085832361493 | epot = -15.3565459878282 | etot = -14.6175140347926 +673000 ekin = 0.133843801904582 | erot = 0.567171306812613 | epot = -15.318529143468 | etot = -14.6175140347508 +674000 ekin = 0.119064262674576 | erot = 0.546415679820867 | epot = -15.2829939772136 | etot = -14.6175140347181 +675000 ekin = 0.106039855017085 | erot = 0.526891195482506 | epot = -15.250445085194 | etot = -14.6175140346944 +676000 ekin = 0.0951697078773878 | erot = 0.508561175678473 | epot = -15.2212449182352 | etot = -14.6175140346793 +677000 ekin = 0.086807451986192 | erot = 0.491297978909966 | epot = -15.1956194655683 | etot = -14.6175140346722 +678000 ekin = 0.0812485969712828 | erot = 0.474905301099178 | epot = -15.1736679327427 | etot = -14.6175140346722 +679000 ekin = 0.0787177619800211 | erot = 0.459143233464763 | epot = -15.1553750301234 | etot = -14.6175140346787 +680000 ekin = 0.0793562024648552 | erot = 0.443753980649329 | epot = -15.140624217805 | etot = -14.6175140346908 +681000 ekin = 0.0832104900789999 | erot = 0.428486254341784 | epot = -15.1292107791285 | etot = -14.6175140347077 +682000 ekin = 0.0902236865225188 | erot = 0.413116880933304 | epot = -15.1208546021847 | etot = -14.6175140347289 +683000 ekin = 0.100230543462408 | erot = 0.397468585264377 | epot = -15.11521316348 | etot = -14.6175140347533 +684000 ekin = 0.112958164258869 | erot = 0.381423459018597 | epot = -15.1118956580574 | etot = -14.6175140347799 +685000 ekin = 0.128033094046148 | erot = 0.364932120277307 | epot = -15.1104792491311 | etot = -14.6175140348076 +686000 ekin = 0.144995008361601 | erot = 0.348018922992647 | epot = -15.1105279661894 | etot = -14.6175140348351 +687000 ekin = 0.163316207854767 | erot = 0.330783730221022 | epot = -15.1116139729365 | etot = -14.6175140348607 +688000 ekin = 0.182425234215551 | erot = 0.313400732953855 | epot = -15.1133400020525 | etot = -14.6175140348831 +689000 ekin = 0.201732335852577 | erot = 0.296114640201443 | epot = -15.1153610109551 | etot = -14.6175140349011 +690000 ekin = 0.220654383891154 | erot = 0.279234374240434 | epot = -15.1174027930453 | etot = -14.6175140349137 +691000 ekin = 0.23863718992453 | erot = 0.263124260136862 | epot = -15.1192754849819 | etot = -14.6175140349205 +692000 ekin = 0.255173895596428 | erot = 0.248192653897472 | epot = -15.1208805844156 | etot = -14.6175140349217 +693000 ekin = 0.269818995118043 | erot = 0.234878024009109 | epot = -15.1222110540446 | etot = -14.6175140349175 +694000 ekin = 0.282198402189113 | erot = 0.223632668706427 | epot = -15.1233451058044 | etot = -14.6175140349089 +695000 ekin = 0.292016609393231 | erot = 0.214904477348993 | epot = -15.124435121639 | etot = -14.6175140348968 +696000 ekin = 0.299062308191112 | erot = 0.209117382947945 | epot = -15.1256937260212 | etot = -14.6175140348821 +697000 ekin = 0.30321380997214 | erot = 0.206651361568493 | epot = -15.1273792064064 | etot = -14.6175140348658 +698000 ekin = 0.30444525619219 | erot = 0.207822979229873 | epot = -15.1297822702705 | etot = -14.6175140348484 +699000 ekin = 0.302833983904948 | erot = 0.212867544425277 | epot = -15.1332155631607 | etot = -14.6175140348305 +700000 ekin = 0.29856859634332 | erot = 0.221923881123336 | epot = -15.1380065122785 | etot = -14.6175140348118 +701000 ekin = 0.291956369738242 | erot = 0.235022588976831 | epot = -15.1444929935074 | etot = -14.6175140347924 +702000 ekin = 0.283427734153835 | erot = 0.252078414121472 | epot = -15.153020183048 | etot = -14.6175140347727 +703000 ekin = 0.273534855576746 | erot = 0.272887068861365 | epot = -15.1639359591909 | etot = -14.6175140347528 +704000 ekin = 0.262941046164233 | erot = 0.297126498876432 | epot = -15.1775815797744 | etot = -14.6175140347337 +705000 ekin = 0.252398060444365 | erot = 0.324362359960393 | epot = -15.194274455122 | etot = -14.6175140347173 +706000 ekin = 0.242709489752073 | erot = 0.354057349893491 | epot = -15.2142808743513 | etot = -14.6175140347058 +707000 ekin = 0.234680465258637 | erot = 0.385584073394242 | epot = -15.2377785733552 | etot = -14.6175140347023 +708000 ekin = 0.229056562326157 | erot = 0.418241319394871 | epot = -15.264811916431 | etot = -14.61751403471 +709000 ekin = 0.226457657533258 | erot = 0.451273895783649 | epot = -15.2952455880485 | etot = -14.6175140347316 +710000 ekin = 0.227314828595311 | erot = 0.483896330830945 | epot = -15.3287251941949 | etot = -14.6175140347687 +711000 ekin = 0.231819479497128 | erot = 0.515320742171203 | epot = -15.3646542564898 | etot = -14.6175140348215 +712000 ekin = 0.239893150548963 | erot = 0.544788749312711 | epot = -15.4021959347498 | etot = -14.6175140348881 +713000 ekin = 0.251183758823288 | erot = 0.571606341188824 | epot = -15.4403041349766 | etot = -14.6175140349645 +714000 ekin = 0.265090036185525 | erot = 0.595179886372787 | epot = -15.4777839576035 | etot = -14.6175140350452 +715000 ekin = 0.280811306968559 | erot = 0.615050345044272 | epot = -15.5133756871366 | etot = -14.6175140351238 +716000 ekin = 0.297415784950407 | erot = 0.630922165703626 | epot = -15.5458519858478 | etot = -14.6175140351937 +717000 ekin = 0.313918116237917 | erot = 0.642683345316706 | epot = -15.5741154968041 | etot = -14.6175140352494 +718000 ekin = 0.329356373327112 | erot = 0.650413757300199 | epot = -15.597284165914 | etot = -14.6175140352867 +719000 ekin = 0.342860093484457 | erot = 0.654380316354483 | epot = -15.6147544451421 | etot = -14.6175140353032 +720000 ekin = 0.353703497403049 | erot = 0.655019233384572 | epot = -15.6262367660863 | etot = -14.6175140352987 +721000 ekin = 0.361340844905849 | erot = 0.652906431496321 | epot = -15.6317613116767 | etot = -14.6175140352745 +722000 ekin = 0.365423978941575 | erot = 0.648719378780931 | epot = -15.6316573929561 | etot = -14.6175140352336 +723000 ekin = 0.365803989072306 | erot = 0.643193727890481 | epot = -15.6265117521426 | etot = -14.6175140351798 +724000 ekin = 0.362520178745313 | erot = 0.637078359573022 | epot = -15.6171125734355 | etot = -14.6175140351172 +725000 ekin = 0.355779938480366 | erot = 0.631092082280502 | epot = -15.604386055811 | etot = -14.6175140350501 +726000 ekin = 0.345932952941823 | erot = 0.625884613514235 | epot = -15.5893316014386 | etot = -14.6175140349825 +727000 ekin = 0.333442641405672 | erot = 0.622003743386422 | epot = -15.5729604197101 | etot = -14.617514034918 +728000 ekin = 0.318857050497248 | erot = 0.619869891937897 | epot = -15.5562409772948 | etot = -14.6175140348596 +729000 ekin = 0.302780724957378 | erot = 0.619758691690217 | epot = -15.5400534514572 | etot = -14.6175140348096 +730000 ekin = 0.285848455041315 | erot = 0.621791770570811 | epot = -15.5251542603814 | etot = -14.6175140347693 +731000 ekin = 0.268701272205162 | erot = 0.625935552811657 | epot = -15.5121508597566 | etot = -14.6175140347398 +732000 ekin = 0.251964649664151 | erot = 0.632007594592174 | epot = -15.5014862789777 | etot = -14.6175140347214 +733000 ekin = 0.236228569496788 | erot = 0.639689689353094 | epot = -15.4934322935639 | etot = -14.617514034714 +734000 ekin = 0.222028960746823 | erot = 0.648546698715163 | epot = -15.4880896941794 | etot = -14.6175140347174 +735000 ekin = 0.209830023527925 | erot = 0.658049804517654 | epot = -15.4853938627761 | etot = -14.6175140347305 +736000 ekin = 0.200007166761159 | erot = 0.667602683399479 | epot = -15.4851238849135 | etot = -14.6175140347528 +737000 ekin = 0.192830719625055 | erot = 0.676569044421098 | epot = -15.4869137988298 | etot = -14.6175140347837 +738000 ekin = 0.188451200585547 | erot = 0.684300102137718 | epot = -15.4902653375453 | etot = -14.6175140348221 +739000 ekin = 0.186887639936592 | erot = 0.690160900651566 | epot = -15.4945625754552 | etot = -14.617514034867 +740000 ekin = 0.188021068410451 | erot = 0.693554915034906 | epot = -15.4990900183625 | etot = -14.6175140349172 +741000 ekin = 0.191595568995028 | erot = 0.693946922730537 | epot = -15.5030565266959 | etot = -14.6175140349703 +742000 ekin = 0.197228843628196 | erot = 0.690884208638673 | epot = -15.5056270872912 | etot = -14.6175140350243 +743000 ekin = 0.20443350363757 | erot = 0.684016821527744 | epot = -15.5059643602408 | etot = -14.6175140350755 +744000 ekin = 0.212648433381533 | erot = 0.673116668202852 | epot = -15.5032791367049 | etot = -14.6175140351205 +745000 ekin = 0.221277722248148 | erot = 0.658094727365387 | epot = -15.496886484769 | etot = -14.6175140351555 +746000 ekin = 0.229733012317517 | erot = 0.639014583781424 | epot = -15.4862616312763 | etot = -14.6175140351774 +747000 ekin = 0.2374740441444 | erot = 0.61610009667291 | epot = -15.4710881760011 | etot = -14.6175140351838 +748000 ekin = 0.244042266762953 | erot = 0.5897348727874 | epot = -15.4512911747243 | etot = -14.617514035174 +749000 ekin = 0.249083597953252 | erot = 0.56045151840338 | epot = -15.4270491515053 | etot = -14.6175140351487 +750000 ekin = 0.252358330147216 | erot = 0.528910066811307 | epot = -15.3987824320685 | etot = -14.61751403511 +751000 ekin = 0.253738423481735 | erot = 0.495866496254582 | epot = -15.3671189547979 | etot = -14.6175140350616 +752000 ekin = 0.253194394015788 | erot = 0.462133785333153 | epot = -15.3328422143563 | etot = -14.6175140350074 +753000 ekin = 0.250775308155868 | erot = 0.428539072350445 | epot = -15.2968284154581 | etot = -14.6175140349518 +754000 ekin = 0.246585878547032 | erot = 0.395880964578706 | epot = -15.2599808780244 | etot = -14.6175140348987 +755000 ekin = 0.240764398113293 | erot = 0.364890850085532 | epot = -15.2231692830501 | etot = -14.6175140348513 +756000 ekin = 0.23346447104344 | erot = 0.33620133003045 | epot = -15.1871798358857 | etot = -14.6175140348118 +757000 ekin = 0.224842467158388 | erot = 0.310323830730243 | epot = -15.1526803326699 | etot = -14.6175140347812 +758000 ekin = 0.215051562421428 | erot = 0.287636293952697 | epot = -15.120201891134 | etot = -14.6175140347599 +759000 ekin = 0.204242275876271 | erot = 0.268380753509857 | epot = -15.0901370641325 | etot = -14.6175140347464 +760000 ekin = 0.192568636065474 | erot = 0.252669695562842 | epot = -15.0627523663679 | etot = -14.6175140347396 +761000 ekin = 0.180198520175885 | erot = 0.240499428911651 | epot = -15.0382119838247 | etot = -14.6175140347371 +762000 ekin = 0.167326299029189 | erot = 0.231768292967787 | epot = -15.0166086267339 | etot = -14.6175140347369 +763000 ekin = 0.154185685901956 | erot = 0.226297425416186 | epot = -14.9979971460548 | etot = -14.6175140347367 +764000 ekin = 0.141060632748886 | erot = 0.22385200334864 | epot = -14.9824266708322 | etot = -14.6175140347347 +765000 ekin = 0.128292252296688 | erot = 0.224161332818126 | epot = -14.9699676198447 | etot = -14.6175140347299 +766000 ekin = 0.116280064488099 | erot = 0.226936813023238 | epot = -14.9607309122326 | etot = -14.6175140347212 +767000 ekin = 0.105476340626969 | erot = 0.23188750727037 | epot = -14.9548778826066 | etot = -14.6175140347093 +768000 ekin = 0.096372890945937 | erot = 0.238733641345087 | epot = -14.9526205669852 | etot = -14.6175140346942 +769000 ekin = 0.0894802427431669 | erot = 0.247218655409017 | epot = -14.9542129328294 | etot = -14.6175140346772 +770000 ekin = 0.0852997361093092 | erot = 0.257120353608164 | epot = -14.9599341243773 | etot = -14.6175140346598 +771000 ekin = 0.0842896183570599 | erot = 0.268261228608835 | epot = -14.9700648816096 | etot = -14.6175140346437 +772000 ekin = 0.0868267987477346 | erot = 0.280517313419992 | epot = -14.9848581467989 | etot = -14.6175140346312 +773000 ekin = 0.0931666172480206 | erot = 0.293824162660099 | epot = -15.0045048145328 | etot = -14.6175140346247 +774000 ekin = 0.103403843826671 | erot = 0.308178073397117 | epot = -15.0290959518505 | etot = -14.6175140346267 +775000 ekin = 0.117439110045757 | erot = 0.323630675217794 | epot = -15.0585838199034 | etot = -14.6175140346399 +776000 ekin = 0.134955835365974 | erot = 0.340275613675452 | epot = -15.0927454837074 | etot = -14.617514034666 +777000 ekin = 0.155413263635979 | erot = 0.358227842745911 | epot = -15.131155141088 | etot = -14.6175140347061 +778000 ekin = 0.178060391221893 | erot = 0.377596905889502 | epot = -15.1731713318714 | etot = -14.61751403476 +779000 ekin = 0.201973803865647 | erot = 0.398457850158065 | epot = -15.2179456888489 | etot = -14.6175140348252 +780000 ekin = 0.226119091214274 | erot = 0.420824480238275 | epot = -15.2644576063504 | etot = -14.6175140348978 +781000 ekin = 0.249431156626622 | erot = 0.444629585314847 | epot = -15.3115747769139 | etot = -14.6175140349725 +782000 ekin = 0.270904470269639 | erot = 0.469715692367583 | epot = -15.3581341976801 | etot = -14.6175140350429 +783000 ekin = 0.289681273783551 | erot = 0.495837747641305 | epot = -15.4030330565279 | etot = -14.617514035103 +784000 ekin = 0.305125009986927 | erot = 0.522676532161923 | epot = -15.445315577297 | etot = -14.6175140351482 +785000 ekin = 0.316868262923434 | erot = 0.549859353707342 | epot = -15.4842416518064 | etot = -14.6175140351756 +786000 ekin = 0.324828845889255 | erot = 0.576983310023016 | epot = -15.5193261910972 | etot = -14.6175140351849 +787000 ekin = 0.32919323387939 | erot = 0.603636505801527 | epot = -15.550343774859 | etot = -14.617514035178 +788000 ekin = 0.330371864852151 | erot = 0.629413875563716 | epot = -15.5772997755747 | etot = -14.6175140351588 +789000 ekin = 0.328934711355495 | erot = 0.653926193132344 | epot = -15.6003749396201 | etot = -14.6175140351322 +790000 ekin = 0.32553731947378 | erot = 0.676802790006292 | epot = -15.6198541445837 | etot = -14.6175140351036 +791000 ekin = 0.320847267933459 | erot = 0.697689943211487 | epot = -15.6360512462227 | etot = -14.6175140350777 +792000 ekin = 0.315479253539392 | erot = 0.716247584423973 | epot = -15.6492408730215 | etot = -14.6175140350582 +793000 ekin = 0.309944490982107 | erot = 0.732146955922051 | epot = -15.6596054819516 | etot = -14.6175140350474 +794000 ekin = 0.304617480925239 | erot = 0.745071299199412 | epot = -15.6672028151708 | etot = -14.6175140350461 +795000 ekin = 0.299720880976423 | erot = 0.754720862084592 | epot = -15.6719557781148 | etot = -14.6175140350538 +796000 ekin = 0.295327396180162 | erot = 0.760822658787278 | epot = -15.6736640900359 | etot = -14.6175140350685 +797000 ekin = 0.291376296851675 | erot = 0.763144639344914 | epot = -15.6720349712838 | etot = -14.6175140350872 +798000 ekin = 0.287701294703707 | erot = 0.761513269131401 | epot = -15.6667285989415 | etot = -14.6175140351064 +799000 ekin = 0.284065979572222 | erot = 0.755832991336602 | epot = -15.6574130060307 | etot = -14.6175140351219 +800000 ekin = 0.280202790631652 | erot = 0.746105645863969 | epot = -15.643822471626 | etot = -14.6175140351304 +801000 ekin = 0.275851560112653 | erot = 0.732447665813264 | epot = -15.6258132610543 | etot = -14.6175140351284 +802000 ekin = 0.270794034433592 | erot = 0.715102809072576 | epot = -15.6034108786199 | etot = -14.6175140351138 +803000 ekin = 0.264881442636465 | erot = 0.694448356025832 | epot = -15.5768438337476 | etot = -14.6175140350853 +804000 ekin = 0.258053167891105 | erot = 0.670993199746629 | epot = -15.5465604026808 | etot = -14.6175140350431 +805000 ekin = 0.250345604728483 | erot = 0.645366941436678 | epot = -15.5132265811537 | etot = -14.6175140349885 +806000 ekin = 0.241890533712104 | erot = 0.618299214644422 | epot = -15.4777037832803 | etot = -14.6175140349238 +807000 ekin = 0.232905655207387 | erot = 0.590591287736433 | epot = -15.4410109777962 | etot = -14.6175140348524 +808000 ekin = 0.223678061733381 | erot = 0.563080896688429 | epot = -15.4042729931999 | etot = -14.6175140347781 +809000 ekin = 0.21454303523099 | erot = 0.536602758842029 | epot = -15.3686598287782 | etot = -14.6175140347052 +810000 ekin = 0.205860488313568 | erot = 0.511947500023896 | epot = -15.3353220229752 | etot = -14.6175140346377 +811000 ekin = 0.197991117806005 | erot = 0.489821758278081 | epot = -15.3053269106636 | etot = -14.6175140345795 +812000 ekin = 0.191273941671524 | erot = 0.470812030934271 | epot = -15.2796000071394 | etot = -14.6175140345336 +813000 ekin = 0.186006404369985 | erot = 0.455354451062655 | epot = -15.2588748899354 | etot = -14.6175140345028 +814000 ekin = 0.18242775371236 | erot = 0.443712201374096 | epot = -15.243653989575 | etot = -14.6175140344885 +815000 ekin = 0.18070598633541 | erot = 0.435961774091635 | epot = -15.234181794919 | etot = -14.617514034492 +816000 ekin = 0.180928373605491 | erot = 0.431988814113314 | epot = -15.2304312222317 | etot = -14.6175140345129 +817000 ekin = 0.183095431234183 | erot = 0.431493858263631 | epot = -15.2321033240486 | etot = -14.6175140345508 +818000 ekin = 0.187118173911464 | erot = 0.434007895069526 | epot = -15.2386401035849 | etot = -14.6175140346039 +819000 ekin = 0.192818568053382 | erot = 0.43891728680681 | epot = -15.2492498895299 | etot = -14.6175140346697 +820000 ekin = 0.199933211814771 | erot = 0.445497181488374 | epot = -15.2629444280486 | etot = -14.6175140347454 +821000 ekin = 0.208120374081953 | erot = 0.452952069483821 | epot = -15.2785864783931 | etot = -14.6175140348273 +822000 ekin = 0.216970558498266 | erot = 0.460461605795678 | epot = -15.2949461992054 | etot = -14.6175140349114 +823000 ekin = 0.226020685629111 | erot = 0.467229260922827 | epot = -15.3107639815452 | etot = -14.6175140349933 +824000 ekin = 0.234771793851546 | erot = 0.47253085821668 | epot = -15.3248166871369 | etot = -14.6175140350687 +825000 ekin = 0.242709867661982 | erot = 0.475759712130438 | epot = -15.3359836149259 | etot = -14.6175140351335 +826000 ekin = 0.249329060857897 | erot = 0.476465014357233 | epot = -15.3433081103994 | etot = -14.6175140351843 +827000 ekin = 0.254156259485738 | erot = 0.474380409602743 | epot = -15.3460507043067 | etot = -14.6175140352182 +828000 ekin = 0.256775693170762 | erot = 0.46944038334452 | epot = -15.3437301117489 | etot = -14.6175140352336 +829000 ekin = 0.256852201216661 | erot = 0.461783092102077 | epot = -15.3361493285486 | etot = -14.6175140352298 +830000 ekin = 0.254151805816721 | erot = 0.451739467041208 | epot = -15.3234053080651 | etot = -14.6175140352072 +831000 ekin = 0.248558416433736 | erot = 0.439809632306583 | epot = -15.3058820839077 | etot = -14.6175140351674 +832000 ekin = 0.240085737091052 | erot = 0.426628719076076 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687689 | erot = 0.412924890624274 | epot = -15.2593226383577 | etot = -14.6175140350458 +834000 ekin = 0.215239082681844 | erot = 0.399472764056086 | epot = -15.2322258817084 | etot = -14.6175140349705 +835000 ekin = 0.199569787294665 | erot = 0.387045440519586 | epot = -15.2041292627046 | etot = -14.6175140348904 +836000 ekin = 0.182413100763772 | erot = 0.376368114580803 | epot = -15.1762952501539 | etot = -14.6175140348093 +837000 ekin = 0.164407483062706 | erot = 0.36807582593139 | epot = -15.1499973437255 | etot = -14.6175140347314 +838000 ekin = 0.146268295773454 | erot = 0.362677435797712 | epot = -15.1264597662312 | etot = -14.61751403466 +839000 ekin = 0.128757768426402 | erot = 0.360527421580405 | epot = -15.1067992246056 | etot = -14.6175140345988 +840000 ekin = 0.112649960717984 | erot = 0.361806618656283 | epot = -15.091970613925 | etot = -14.6175140345507 +841000 ekin = 0.0986919456677054 | erot = 0.366512603929069 | epot = -15.0827185841153 | etot = -14.6175140345185 +842000 ekin = 0.0875630029234395 | erot = 0.374460003555771 | epot = -15.0795370409833 | etot = -14.6175140345041 +843000 ekin = 0.0798341847686366 | erot = 0.385290606532762 | epot = -15.08263882581 | etot = -14.6175140345086 +844000 ekin = 0.0759310929907395 | erot = 0.3984927697296 | epot = -15.0919378972525 | etot = -14.6175140345322 +845000 ekin = 0.076102961020352 | erot = 0.413429207168617 | epot = -15.107046202763 | etot = -14.617514034574 +846000 ekin = 0.0804010613290235 | erot = 0.429371869322532 | epot = -15.1272869652841 | etot = -14.6175140346325 +847000 ekin = 0.0886689809240873 | erot = 0.445542241998021 | epot = -15.1517252576265 | etot = -14.6175140347044 +848000 ekin = 0.100546421459775 | erot = 0.461155038711605 | epot = -15.179215494957 | etot = -14.6175140347856 +849000 ekin = 0.115486960010826 | erot = 0.475462945351677 | epot = -15.208463940234 | etot = -14.6175140348715 +850000 ekin = 0.132788806695669 | erot = 0.487799837752774 | epot = -15.2381026794056 | etot = -14.6175140349571 +851000 ekin = 0.15163622778631 | erot = 0.49761978557658 | epot = -15.2667700483999 | etot = -14.617514035037 +852000 ekin = 0.171148194576093 | erot = 0.5045292426275 | epot = -15.2931914723102 | etot = -14.6175140351066 +853000 ekin = 0.19043015939564 | erot = 0.508310157461229 | epot = -15.3162543520185 | etot = -14.6175140351617 +854000 ekin = 0.208624756899512 | erot = 0.508932337650922 | epot = -15.3350711297497 | etot = -14.6175140351993 +855000 ekin = 0.224957674812131 | erot = 0.506554231539335 | epot = -15.3490259415692 | etot = -14.6175140352178 +856000 ekin = 0.238775816538934 | erot = 0.501512259960027 | epot = -15.3578021117156 | etot = -14.6175140352166 +857000 ekin = 0.249575992233887 | erot = 0.494299801981668 | epot = -15.3613898294122 | etot = -14.6175140351967 +858000 ekin = 0.257023502073677 | erot = 0.485537766821904 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285557 | erot = 0.47593924761589 | epot = -15.3544142040099 | etot = -14.6175140351084 +860000 ekin = 0.261408037072254 | erot = 0.466270984604724 | epot = -15.3451930567227 | etot = -14.6175140350457 +861000 ekin = 0.258554187538227 | erot = 0.457314264403266 | epot = -15.3333824869164 | etot = -14.6175140349749 +862000 ekin = 0.252744258033032 | erot = 0.449827506886351 | epot = -15.3200857998187 | etot = -14.6175140348993 +863000 ekin = 0.24445941779656 | erot = 0.444512141834286 | epot = -15.3064855944532 | etot = -14.6175140348224 +864000 ekin = 0.234293368840191 | erot = 0.441983030939893 | epot = -15.2937904345275 | etot = -14.6175140347474 +865000 ekin = 0.222924696624028 | erot = 0.442744308395087 | epot = -15.2831830396966 | etot = -14.6175140346775 +866000 ekin = 0.211086026109153 | erot = 0.447169652381141 | epot = -15.275769713106 | etot = -14.6175140346157 +867000 ekin = 0.199530465892741 | erot = 0.455487658924214 | epot = -15.2725321593816 | etot = -14.6175140345647 +868000 ekin = 0.188996288427104 | erot = 0.467771811643747 | epot = -15.2742821345979 | etot = -14.6175140345271 +869000 ekin = 0.180171161859106 | erot = 0.483934855626885 | epot = -15.2816200519912 | etot = -14.6175140345052 +870000 ekin = 0.17365741386822 | erot = 0.503727420429673 | epot = -15.2948988687985 | etot = -14.6175140345006 +871000 ekin = 0.169940429081846 | erot = 0.52674119313203 | epot = -15.3141956567285 | etot = -14.6175140345146 +872000 ekin = 0.169362274178155 | erot = 0.552417088945952 | epot = -15.3392933976716 | etot = -14.6175140345475 +873000 ekin = 0.172102391201285 | erot = 0.580058846014358 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.17816700290151 | erot = 0.608852557307893 | epot = -15.4045335948759 | etot = -14.6175140346665 +875000 ekin = 0.187388233890407 | erot = 0.637892396630087 | epot = -15.4427946652692 | etot = -14.6175140347487 +876000 ekin = 0.19943318136702 | erot = 0.666212376945529 | epot = -15.4831595931541 | etot = -14.6175140348415 +877000 ekin = 0.213822249050307 | erot = 0.692823325238237 | epot = -15.5241596092293 | etot = -14.6175140349407 +878000 ekin = 0.229955728385699 | erot = 0.71675421264508 | epot = -15.5642239760723 | etot = -14.6175140350415 +879000 ekin = 0.24714610464469 | erot = 0.737095186135096 | epot = -15.6017553259188 | etot = -14.617514035139 +880000 ekin = 0.264653797001986 | erot = 0.753040153406107 | epot = -15.6352079856364 | etot = -14.6175140352283 +881000 ekin = 0.281723784261025 | erot = 0.763926241591362 | epot = -15.6631640611574 | etot = -14.617514035305 +882000 ekin = 0.297620641606497 | erot = 0.769267373447878 | epot = -15.6844020504201 | etot = -14.6175140353657 +883000 ekin = 0.31165996716591 | erot = 0.768779581882635 | epot = -15.6979535844562 | etot = -14.6175140354077 +884000 ekin = 0.32323477376766 | erot = 0.762396270684418 | epot = -15.7031450798815 | etot = -14.6175140354294 +885000 ekin = 0.331836099624976 | erot = 0.750272396067649 | epot = -15.6996225311232 | etot = -14.6175140354305 +886000 ekin = 0.33706775156376 | erot = 0.73277738526586 | epot = -15.6873591722413 | etot = -14.6175140354116 +887000 ekin = 0.33865564976609 | erot = 0.710477420750346 | epot = -15.6666471058906 | etot = -14.6175140353742 +888000 ekin = 0.336452632420724 | erot = 0.684108417156207 | epot = -15.6380750848973 | etot = -14.6175140353203 +889000 ekin = 0.330439768515565 | erot = 0.654541548240145 | epot = -15.6024953520085 | etot = -14.6175140352528 +890000 ekin = 0.320725208484774 | erot = 0.622743520027188 | epot = -15.5609827636863 | etot = -14.6175140351743 +891000 ekin = 0.30754138620901 | erot = 0.589733936087593 | epot = -15.5147893573847 | etot = -14.6175140350881 +892000 ekin = 0.291240998129824 | erot = 0.55654208039805 | epot = -15.4652971135248 | etot = -14.6175140349969 +893000 ekin = 0.272291667891339 | erot = 0.524165278720875 | epot = -15.413970981516 | etot = -14.6175140349038 +894000 ekin = 0.251268620703469 | erot = 0.493530718297772 | epot = -15.3623133738123 | etot = -14.617514034811 +895000 ekin = 0.228844131843647 | erot = 0.465462234286628 | epot = -15.3118204008517 | etot = -14.6175140347214 +896000 ekin = 0.205772103521931 | erot = 0.44065313730724 | epot = -15.2639392754666 | etot = -14.6175140346374 +897000 ekin = 0.182866017803037 | erot = 0.419645693758354 | epot = -15.2200257461231 | etot = -14.6175140345617 +898000 ekin = 0.160968870008541 | erot = 0.402817425242934 | epot = -15.1813003297485 | etot = -14.617514034497 +899000 ekin = 0.140914625128407 | erot = 0.390374024162942 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337592 | erot = 0.382348451689143 | epot = -15.1233447554393 | etot = -14.6175140344126 +901000 ekin = 0.109345484385137 | erot = 0.3786057375543 | epot = -15.1054652563377 | etot = -14.6175140343982 +902000 ekin = 0.0990229789068443 | erot = 0.378853140166087 | epot = -15.0953901534781 | etot = -14.6175140344052 +903000 ekin = 0.0928360184564003 | erot = 0.382655585825594 | epot = -15.0930056387161 | etot = -14.6175140344341 +904000 ekin = 0.0908801123879861 | erot = 0.389456554773426 | epot = -15.0978507016452 | etot = -14.6175140344838 +905000 ekin = 0.0930167096525759 | erot = 0.398604648849945 | epot = -15.109135393054 | etot = -14.6175140345515 +906000 ekin = 0.0988880708462299 | erot = 0.409385812369135 | epot = -15.1257879178477 | etot = -14.6175140346323 +907000 ekin = 0.107954659147321 | erot = 0.421060528764021 | epot = -15.1465292226317 | etot = -14.6175140347203 +908000 ekin = 0.119550305154264 | erot = 0.432904367174404 | epot = -15.1699687071371 | etot = -14.6175140348085 +909000 ekin = 0.132947118364171 | erot = 0.44424923215812 | epot = -15.1947103854124 | etot = -14.6175140348901 +910000 ekin = 0.147420543333256 | erot = 0.454521879656354 | epot = -15.2194564579492 | etot = -14.6175140349595 +911000 ekin = 0.162305506309105 | erot = 0.463275978359162 | epot = -15.243095519681 | etot = -14.6175140350127 +912000 ekin = 0.177037050912775 | erot = 0.470214361754759 | epot = -15.264765447715 | etot = -14.6175140350475 +913000 ekin = 0.191172462463145 | erot = 0.47519909256641 | epot = -15.2838855900937 | etot = -14.6175140350641 +914000 ekin = 0.204395616840717 | erot = 0.478248345048037 | epot = -15.3001579969529 | etot = -14.6175140350642 +915000 ekin = 0.216507238695372 | erot = 0.479520616572283 | epot = -15.3135418903184 | etot = -14.6175140350507 +916000 ekin = 0.227406352399354 | erot = 0.479288139236181 | epot = -15.324208526663 | etot = -14.6175140350275 +917000 ekin = 0.237068358848421 | erot = 0.47790239272317 | epot = -15.3324847865699 | etot = -14.6175140349983 +918000 ekin = 0.245524170399261 | erot = 0.475755244752224 | epot = -15.3387934501184 | etot = -14.6175140349669 +919000 ekin = 0.252843202023974 | erot = 0.473239468155706 | epot = -15.343596705116 | etot = -14.6175140349363 +920000 ekin = 0.259121284815254 | erot = 0.470712244290015 | epot = -15.3473475640143 | etot = -14.617514034909 +921000 ekin = 0.264473144076574 | erot = 0.468464808092157 | epot = -15.3504519870554 | etot = -14.6175140348867 +922000 ekin = 0.269028180853983 | erot = 0.466700668341734 | epot = -15.3532428840659 | etot = -14.6175140348701 +923000 ekin = 0.272927944745736 | erot = 0.465523908452108 | epot = -15.3559658880573 | etot = -14.6175140348595 +924000 ekin = 0.276323793829006 | erot = 0.464938026324777 | epot = -15.3587758550082 | etot = -14.6175140348544 +925000 ekin = 0.279373649323259 | erot = 0.46485472138072 | epot = -15.361742405558 | etot = -14.617514034854 +926000 ekin = 0.282237300897742 | erot = 0.465111106681027 | epot = -15.3648624424358 | etot = -14.617514034857 +927000 ekin = 0.285070250341507 | erot = 0.465493135293317 | epot = -15.368077420497 | etot = -14.6175140348622 +928000 ekin = 0.288016501944515 | erot = 0.465762600718122 | epot = -15.3712931375312 | etot = -14.6175140348685 +929000 ekin = 0.291201026098165 | erot = 0.465684740678949 | epot = -15.3743998016517 | etot = -14.6175140348746 +930000 ekin = 0.294722459178849 | erot = 0.465054261989122 | epot = -15.3772907560474 | etot = -14.6175140348794 +931000 ekin = 0.298646764015069 | erot = 0.463717248452617 | epot = -15.37987804735 | etot = -14.6175140348823 +932000 ekin = 0.303002304639518 | erot = 0.461587311532337 | epot = -15.3821036510548 | etot = -14.6175140348829 +933000 ekin = 0.307776651094703 | erot = 0.458654945590446 | epot = -15.3839456315665 | etot = -14.6175140348813 +934000 ekin = 0.312915338271949 | erot = 0.454989722654232 | epot = -15.3854190958038 | etot = -14.6175140348776 +935000 ekin = 0.318322768321298 | erot = 0.450735625549576 | epot = -15.3865724287433 | etot = -14.6175140348724 +936000 ekin = 0.323865441581078 | erot = 0.4461003856938 | epot = -15.3874798621412 | etot = -14.6175140348663 +937000 ekin = 0.329377658420705 | erot = 0.441340069469478 | epot = -15.3882317627502 | etot = -14.61751403486 +938000 ekin = 0.334669609401419 | erot = 0.43674015463711 | epot = -15.3889237988925 | etot = -14.617514034854 +939000 ekin = 0.339538182698638 | erot = 0.43259572362611 | epot = -15.3896479411737 | etot = -14.6175140348489 +940000 ekin = 0.343779460435286 | erot = 0.429190561371808 | epot = -15.3904840566521 | etot = -14.617514034845 +941000 ekin = 0.347202304174038 | erot = 0.426777065358206 | epot = -15.3914934043749 | etot = -14.6175140348427 +942000 ekin = 0.349642062607923 | erot = 0.425558062624919 | epot = -15.3927141600748 | etot = -14.617514034842 +943000 ekin = 0.350973206935894 | erot = 0.425671371650785 | epot = -15.3941586134297 | etot = -14.617514034843 +944000 ekin = 0.351119786154916 | erot = 0.427178062459289 | epot = -15.3958118834598 | etot = -14.6175140348456 +945000 ekin = 0.350062816508881 | erot = 0.430055404933721 | epot = -15.3976322562924 | etot = -14.6175140348498 +946000 ekin = 0.347844068536826 | erot = 0.43419544779 | epot = -15.399553551182 | etot = -14.6175140348552 +947000 ekin = 0.344566017441624 | erot = 0.439410327984555 | epot = -15.4014903802875 | etot = -14.6175140348614 +948000 ekin = 0.340388212507466 | erot = 0.445444378277408 | epot = -15.4033466256523 | etot = -14.6175140348674 +949000 ekin = 0.335520427168573 | erot = 0.451992965714934 | epot = -15.405027427756 | etot = -14.6175140348725 +950000 ekin = 0.330213181196302 | erot = 0.458727107975965 | epot = -15.4064543240477 | etot = -14.6175140348755 +951000 ekin = 0.32474581655651 | erot = 0.465321341197607 | epot = -15.4075811926297 | etot = -14.6175140348755 +952000 ekin = 0.319412679962215 | erot = 0.471482169177628 | epot = -15.4084088840117 | etot = -14.6175140348718 +953000 ekin = 0.314508037100187 | erot = 0.476974139327395 | epot = -15.4089962112918 | etot = -14.6175140348642 +954000 ekin = 0.310309685024338 | erot = 0.48163943141798 | epot = -15.4094631512954 | etot = -14.6175140348531 +955000 ekin = 0.307061947765172 | erot = 0.485408201613879 | epot = -15.4099841842186 | etot = -14.6175140348396 +956000 ekin = 0.304958921288845 | erot = 0.488297803841432 | epot = -15.4107707599557 | etot = -14.6175140348254 +957000 ekin = 0.304129209168544 | erot = 0.490400499132465 | epot = -15.412043743114 | etot = -14.617514034813 +958000 ekin = 0.30462371461979 | erot = 0.491860923621405 | epot = -15.4139986730458 | etot = -14.6175140348046 +959000 ekin = 0.306408207891338 | erot = 0.492846142548894 | epot = -15.4167683852429 | etot = -14.6175140348027 +960000 ekin = 0.309362278812989 | erot = 0.493512316198202 | epot = -15.4203886298201 | etot = -14.6175140348089 +961000 ekin = 0.313285873784586 | erot = 0.493972653387296 | epot = -15.4247725619958 | etot = -14.6175140348239 +962000 ekin = 0.31791392478401 | erot = 0.494271324762717 | epot = -15.429699284394 | etot = -14.6175140348473 +963000 ekin = 0.322938673952677 | erot = 0.49436733773729 | epot = -15.4348200465674 | etot = -14.6175140348775 +964000 ekin = 0.328038281530642 | erot = 0.494131108238433 | epot = -15.4396834246807 | etot = -14.6175140349116 +965000 ekin = 0.332909295682699 | erot = 0.493354750676295 | epot = -15.4437780813051 | etot = -14.6175140349461 +966000 ekin = 0.33729968976251 | erot = 0.491775167781853 | epot = -15.4465888925212 | etot = -14.6175140349768 +967000 ekin = 0.341038574326505 | erot = 0.489107134739274 | epot = -15.4476597440655 | etot = -14.6175140349998 +968000 ekin = 0.344058508086205 | erot = 0.485082040988283 | epot = -15.446654584086 | etot = -14.6175140350116 +969000 ekin = 0.346406687226292 | erot = 0.479487053292162 | epot = -15.4434077755287 | etot = -14.6175140350102 +970000 ekin = 0.348242259950603 | erot = 0.472199376075359 | epot = -15.4379556710211 | etot = -14.6175140349951 +971000 ekin = 0.34981857790832 | erot = 0.46321104020783 | epot = -15.4305436530838 | etot = -14.6175140349677 +972000 ekin = 0.351451221504254 | erot = 0.452641107454446 | epot = -15.4216063638894 | etot = -14.6175140349307 +973000 ekin = 0.353474851841754 | erot = 0.440734047140903 | epot = -15.4117229338711 | etot = -14.6175140348884 +974000 ekin = 0.356193968986792 | erot = 0.42784496232361 | epot = -15.4015529661561 | etot = -14.6175140348457 +975000 ekin = 0.359834072253393 | erot = 0.414413971021987 | epot = -15.3917620780828 | etot = -14.6175140348074 +976000 ekin = 0.364500158165202 | erot = 0.400933139115816 | epot = -15.3829473320587 | etot = -14.6175140347777 +977000 ekin = 0.370148756532482 | erot = 0.387909813697021 | epot = -15.3755726049891 | etot = -14.6175140347596 +978000 ekin = 0.376577842833215 | erot = 0.375830059083025 | epot = -15.3699219366707 | etot = -14.6175140347545 +979000 ekin = 0.38343628910019 | erot = 0.365125297246779 | epot = -15.3660756211092 | etot = -14.6175140347622 +980000 ekin = 0.390251542223294 | erot = 0.35614439745949 | epot = -15.3639099744643 | etot = -14.6175140347816 +981000 ekin = 0.396471539317082 | erot = 0.349132547197932 | epot = -15.3631181213249 | etot = -14.6175140348099 +982000 ekin = 0.401514997593021 | erot = 0.344217435799683 | epot = -15.3632464682369 | etot = -14.6175140348442 +983000 ekin = 0.40482345877132 | erot = 0.341402706416172 | epot = -15.3637402000689 | etot = -14.6175140348814 +984000 ekin = 0.40590886668651 | erot = 0.340568324597744 | epot = -15.3639912262029 | etot = -14.6175140349187 +985000 ekin = 0.40439180306127 | erot = 0.341477444720355 | epot = -15.3633832827352 | etot = -14.6175140349536 +986000 ekin = 0.400027422801574 | erot = 0.34378943446128 | epot = -15.361330892247 | etot = -14.6175140349842 +987000 ekin = 0.392718180745197 | erot = 0.347078806738211 | epot = -15.3573110224925 | etot = -14.617514035009 +988000 ekin = 0.38251423921461 | erot = 0.35085976914659 | epot = -15.3508880433883 | etot = -14.6175140350271 +989000 ekin = 0.369603726654237 | erot = 0.354615837188711 | epot = -15.3417335988804 | etot = -14.6175140350375 +990000 ekin = 0.354295674461643 | erot = 0.357833454087933 | epot = -15.3296431635888 | etot = -14.6175140350392 +991000 ekin = 0.336998529351755 | erot = 0.360037895318059 | epot = -15.3145504597015 | etot = -14.6175140350317 +992000 ekin = 0.318196763890793 | erot = 0.360829065190808 | epot = -15.2965398640958 | etot = -14.6175140350142 +993000 ekin = 0.298427479538949 | erot = 0.359914303089432 | epot = -15.275855817615 | etot = -14.6175140349866 +994000 ekin = 0.278258203580391 | erot = 0.357135170965373 | epot = -15.2529074094948 | etot = -14.617514034949 +995000 ekin = 0.258266471895345 | erot = 0.352485480212691 | epot = -15.2282659870101 | etot = -14.617514034902 +996000 ekin = 0.239021351636229 | erot = 0.346118523027927 | epot = -15.2026539095112 | etot = -14.617514034847 +997000 ekin = 0.221066818081289 | erot = 0.338342492442898 | epot = -15.1769233453102 | etot = -14.617514034786 +998000 ekin = 0.204906835818331 | erot = 0.329604233509071 | epot = -15.1520251040488 | etot = -14.6175140347214 +999000 ekin = 0.190992053959174 | erot = 0.320462575795008 | epot = -15.1289686644104 | etot = -14.6175140346562 +1000000 ekin = 0.179708146665509 | erot = 0.311553394429298 | epot = -15.1087755756885 | etot = -14.6175140345937 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 20.4903 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42166.322 tau/day, 48803.614 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.542 | 16.542 | 16.542 | 0.0 | 80.73 +Bond | 0.62224 | 0.62224 | 0.62224 | 0.0 | 3.04 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.21974 | 0.21974 | 0.21974 | 0.0 | 1.07 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 2.7798 | 2.7798 | 2.7798 | 0.0 | 13.57 +Other | | 0.3269 | | | 1.60 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000..9856a9c95b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000196 secs + read_data CPU = 0.003266 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.0099503525964896 | erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024861991 | erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356285965 | erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591267 | erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564583 | erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605635 | erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962 +9000 ekin = 0.072790711967127 | erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899 +10000 ekin = 0.0850022498874609 | erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815 +11000 ekin = 0.0966857134040954 | erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675 +12000 ekin = 0.107492790688356 | erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145 +13000 ekin = 0.117121180381612 | erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115 +14000 ekin = 0.125326348459051 | erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651 +15000 ekin = 0.131930017119328 | erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048 +16000 ekin = 0.136824741331405 | erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306 +17000 ekin = 0.139974218116171 | erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432 +18000 ekin = 0.141409342139797 | erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344 +19000 ekin = 0.141220424903361 | erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352 +20000 ekin = 0.139546371890511 | erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193 +21000 ekin = 0.136561897558541 | erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986 +22000 ekin = 0.132464002543684 | erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758 +23000 ekin = 0.127458921012898 | erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423396 | erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306 +25000 ekin = 0.115531361419039 | erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107 +26000 ekin = 0.108975565586195 | erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934 +27000 ekin = 0.102235785319183 | erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783 +28000 ekin = 0.0954419434320554 | erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651 +29000 ekin = 0.0887026587346012 | erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529 +30000 ekin = 0.0821083868016836 | erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407 +31000 ekin = 0.0757357206090521 | erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278 +32000 ekin = 0.0696522149391935 | erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132 +33000 ekin = 0.0639211300031737 | erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964 +34000 ekin = 0.0586055597942697 | erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077 +35000 ekin = 0.0537715085522448 | erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055 +36000 ekin = 0.0494895953267295 | erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307 +37000 ekin = 0.0458351949408502 | erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005 +38000 ekin = 0.0428869588018996 | erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787 +39000 ekin = 0.0407237982125063 | erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953 +40000 ekin = 0.0394205547756063 | erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294 +41000 ekin = 0.0390427256108178 | erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092 +42000 ekin = 0.0396407506458889 | erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894 +43000 ekin = 0.0412444930542012 | erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848 +44000 ekin = 0.0438586280729573 | erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826 +45000 ekin = 0.0474596621514809 | erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876 +46000 ekin = 0.0519951857190001 | erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997 +47000 ekin = 0.0573856747188828 | erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174 +48000 ekin = 0.0635286843628562 | erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396 +49000 ekin = 0.0703046735384702 | erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642 +50000 ekin = 0.0775831019852491 | erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891 +51000 ekin = 0.0852270843840623 | erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132 +52000 ekin = 0.0930950223446157 | erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346 +53000 ekin = 0.101038429252411 | erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534 +54000 ekin = 0.108896540979999 | erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696 +55000 ekin = 0.116489881625605 | erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836 +56000 ekin = 0.12361610349128 | erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954 +57000 ekin = 0.130051530400511 | erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047 +58000 ekin = 0.135560625192868 | erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105 +59000 ekin = 0.13991335082652 | erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045205 | erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063 +61000 ekin = 0.144394224776987 | erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941 +62000 ekin = 0.14429400378525 | erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748 +63000 ekin = 0.142612256997681 | erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049 +64000 ekin = 0.139439544726489 | erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187 +65000 ekin = 0.134944526553205 | erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861 +66000 ekin = 0.129359146357915 | erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534 +67000 ekin = 0.122959458763979 | erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229 +68000 ekin = 0.116045210525348 | erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967 +69000 ekin = 0.108920722072196 | erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758 +70000 ekin = 0.10187874072944 | erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608 +71000 ekin = 0.0951880561483024 | erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519 +72000 ekin = 0.0890849677261225 | erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021172 | erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851 +74000 ekin = 0.0793969849743902 | erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574 +75000 ekin = 0.0760907865069309 | erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867 +76000 ekin = 0.073931583490861 | erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787 +77000 ekin = 0.0729667273608691 | erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913 +78000 ekin = 0.0732128655080132 | erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039 +79000 ekin = 0.0746602878351816 | erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154 +80000 ekin = 0.0772774298946258 | erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925 +81000 ekin = 0.0810152396747851 | erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932 +82000 ekin = 0.0858111278281503 | erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361 +83000 ekin = 0.0915922459207823 | erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375 +84000 ekin = 0.0982778862655832 | erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364 +85000 ekin = 0.105780875252437 | erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336 +86000 ekin = 0.114007936320836 | erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299 +87000 ekin = 0.122859117093393 | erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264 +88000 ekin = 0.132226490250757 | erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237 +89000 ekin = 0.141992430435586 | erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231 +90000 ekin = 0.152027823849156 | erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925 +91000 ekin = 0.162190574344531 | erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301 +92000 ekin = 0.172324730223634 | erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387 +93000 ekin = 0.182260479602882 | erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505 +94000 ekin = 0.19181516642483 | erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654 +95000 ekin = 0.200795384590157 | erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284529 | erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038 +97000 ekin = 0.216224974983237 | erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265 +98000 ekin = 0.222267131485539 | erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051 +99000 ekin = 0.226931474008825 | erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767 +100000 ekin = 0.230037392185109 | erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033 +101000 ekin = 0.231426538774162 | erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302 +102000 ekin = 0.230971416185847 | erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565 +103000 ekin = 0.228584676860608 | erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814 +104000 ekin = 0.224228843046253 | erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039 +105000 ekin = 0.217925953180068 | erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228 +106000 ekin = 0.209766205881383 | erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371 +107000 ekin = 0.199914663118832 | erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458 +108000 ekin = 0.188614735690438 | erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482 +109000 ekin = 0.176187061060969 | erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244 +110000 ekin = 0.163022626611269 | erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334 +111000 ekin = 0.149569382110055 | erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172 +112000 ekin = 0.136312261124298 | erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967 +113000 ekin = 0.123747404857111 | erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735 +114000 ekin = 0.112352324429236 | erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496 +115000 ekin = 0.102554569787019 | erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268 +116000 ekin = 0.094702004709198 | erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067 +117000 ekin = 0.0890378681933156 | erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902 +118000 ekin = 0.0856833736304911 | erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778 +119000 ekin = 0.0846297171115028 | erot = 0.809878764033866 | epot = -15.5120225162146 | etot = -14.6175140350693 +120000 ekin = 0.0857402026933537 | erot = 0.782987649503194 | epot = -15.4862418872603 | etot = -14.6175140350638 +121000 ekin = 0.0887619781646647 | erot = 0.753100709617513 | epot = -15.4593767228421 | etot = -14.61751403506 +122000 ekin = 0.0933458418333701 | erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564 +123000 ekin = 0.0990718975136712 | erot = 0.686027198351099 | epot = -15.4026131309163 | etot = -14.6175140350515 +124000 ekin = 0.10547856753477 | erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442 +125000 ekin = 0.112092583657157 | erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331 +126000 ekin = 0.118457948669929 | erot = 0.575069793126885 | epot = -15.3110417768148 | etot = -14.6175140350179 +127000 ekin = 0.12416235209736 | erot = 0.537737821904032 | epot = -15.2794142089994 | etot = -14.617514034998 +128000 ekin = 0.12886000047466 | erot = 0.50129966007338 | epot = -15.2476736955216 | etot = -14.6175140349735 +129000 ekin = 0.132290197680968 | erot = 0.466386755141928 | epot = -15.2161909877676 | etot = -14.6175140349447 +130000 ekin = 0.134291248322799 | erot = 0.433600287194598 | epot = -15.1854055704295 | etot = -14.6175140349121 +131000 ekin = 0.134809368078731 | erot = 0.403494917850824 | epot = -15.1558183208059 | etot = -14.6175140348763 +132000 ekin = 0.133902311412609 | erot = 0.376564532721137 | epot = -15.1279808789722 | etot = -14.6175140348384 +133000 ekin = 0.131737425949523 | erot = 0.35323055944927 | epot = -15.102482020198 | etot = -14.6175140347992 +134000 ekin = 0.128583872249503 | erot = 0.333833200744645 | epot = -15.0799311077543 | etot = -14.6175140347601 +135000 ekin = 0.124798858318881 | erot = 0.318625678761018 | epot = -15.0609385718023 | etot = -14.6175140347224 +136000 ekin = 0.120807966950657 | erot = 0.307771366705204 | epot = -15.0460933683435 | etot = -14.6175140346876 +137000 ekin = 0.117080018573046 | erot = 0.301343503849178 | epot = -15.0359375570798 | etot = -14.6175140346576 +138000 ekin = 0.11409740445119 | erot = 0.299327064918184 | epot = -15.0309385040035 | etot = -14.6175140346342 +139000 ekin = 0.112323403877017 | erot = 0.30162229304682 | epot = -15.0314597315429 | etot = -14.6175140346191 +140000 ekin = 0.112168587316825 | erot = 0.308049410073269 | epot = -15.0377320320041 | etot = -14.617514034614 +141000 ekin = 0.113958896787242 | erot = 0.318354084563179 | epot = -15.0498270159708 | etot = -14.6175140346204 +142000 ekin = 0.117908250109871 | erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391 +143000 ekin = 0.124098500240005 | erot = 0.349241744869171 | epot = -15.0908542797795 | etot = -14.6175140346704 +144000 ekin = 0.132469049162189 | erot = 0.368998042344344 | epot = -15.1189811262203 | etot = -14.6175140347138 +145000 ekin = 0.142817534773286 | erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681 +146000 ekin = 0.154812002594074 | erot = 0.414692148539669 | epot = -15.1870181859652 | etot = -14.6175140348314 +147000 ekin = 0.168013608208222 | erot = 0.439534147564146 | epot = -15.2250617906734 | etot = -14.617514034901 +148000 ekin = 0.181907755044263 | erot = 0.464930715993231 | epot = -15.2643525060114 | etot = -14.617514034974 +149000 ekin = 0.195940689918476 | erot = 0.490282644231627 | epot = -15.303737369197 | etot = -14.6175140350469 +150000 ekin = 0.209558115498224 | erot = 0.514991307803342 | epot = -15.3420634584183 | etot = -14.6175140351167 +151000 ekin = 0.222242375358764 | erot = 0.538472447670959 | epot = -15.37822885821 | etot = -14.6175140351803 +152000 ekin = 0.233545181100908 | erot = 0.560170967505261 | epot = -15.4112301838413 | etot = -14.6175140352351 +153000 ekin = 0.243113638171877 | erot = 0.579575715964384 | epot = -15.4402033894153 | etot = -14.6175140352791 +154000 ekin = 0.250708030719506 | erot = 0.596234520730852 | epot = -15.4644565867613 | etot = -14.617514035311 +155000 ekin = 0.256210874594867 | erot = 0.60976818504912 | epot = -15.4834930949737 | etot = -14.6175140353297 +156000 ekin = 0.259627463842678 | erot = 0.619882772314523 | epot = -15.4970242714926 | etot = -14.6175140353354 +157000 ekin = 0.261078756733762 | erot = 0.626379517381851 | epot = -15.5049723094439 | etot = -14.6175140353283 +158000 ekin = 0.260787877594799 | erot = 0.629161788909728 | epot = -15.5074637018138 | etot = -14.6175140353093 +159000 ekin = 0.259061752299363 | erot = 0.628238692725143 | epot = -15.5048144803044 | etot = -14.6175140352799 +160000 ekin = 0.256269476947947 | erot = 0.623725097357694 | epot = -15.4975086095473 | etot = -14.6175140352416 +161000 ekin = 0.252818974262676 | erot = 0.615838055764808 | epot = -15.486171065224 | etot = -14.6175140351965 +162000 ekin = 0.249133354780831 | erot = 0.604889772113657 | epot = -15.471537162041 | etot = -14.6175140351465 +163000 ekin = 0.245628201594069 | erot = 0.591277407065719 | epot = -15.4544196437535 | etot = -14.6175140350937 +164000 ekin = 0.242690765770497 | erot = 0.575470125399849 | epot = -15.4356749262106 | etot = -14.6175140350402 +165000 ekin = 0.240661818237638 | erot = 0.557993868663582 | epot = -15.4161697218892 | etot = -14.617514034988 +166000 ekin = 0.239820672159809 | erot = 0.53941438884916 | epot = -15.3967490959478 | etot = -14.6175140349388 +167000 ekin = 0.240373682616981 | erot = 0.520319112884548 | epot = -15.3782068303959 | etot = -14.6175140348944 +168000 ekin = 0.24244635767337 | erot = 0.501298426047094 | epot = -15.3612588185766 | etot = -14.6175140348562 +169000 ekin = 0.246079081489486 | erot = 0.482926967022081 | epot = -15.3465200833369 | etot = -14.6175140348253 +170000 ekin = 0.251226355670601 | erot = 0.465745518941346 | epot = -15.3344859094148 | etot = -14.6175140348028 +171000 ekin = 0.257759407502439 | erot = 0.450244072412675 | epot = -15.3255175147044 | etot = -14.6175140347893 +172000 ekin = 0.265471962314995 | erot = 0.43684655757276 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052566 | erot = 0.425897760802307 | epot = -15.317500787645 | etot = -14.6175140347901 +174000 ekin = 0.283278228107989 | erot = 0.417652965987653 | epot = -15.3184452288998 | etot = -14.6175140348041 +175000 ekin = 0.292664164217049 | erot = 0.41227065206718 | epot = -15.3224488511106 | etot = -14.6175140348264 +176000 ekin = 0.301844276743974 | erot = 0.409808663993543 | epot = -15.3291669755933 | etot = -14.6175140348558 +177000 ekin = 0.310407103277722 | erot = 0.410224178773613 | epot = -15.338145316942 | etot = -14.6175140348907 +178000 ekin = 0.317951707448459 | erot = 0.413377690533319 | epot = -15.3488434329112 | etot = -14.6175140349295 +179000 ekin = 0.324107901131331 | erot = 0.419041092199345 | epot = -15.3606630283007 | etot = -14.61751403497 +180000 ekin = 0.328556397748226 | erot = 0.426909726007329 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834153872 | erot = 0.436618006902467 | epot = -15.3851798761041 | etot = -14.6175140350478 +182000 ekin = 0.331419420114469 | erot = 0.447757936314679 | epot = -15.3966913915095 | etot = -14.6175140350803 +183000 ekin = 0.32960779233749 | erot = 0.459899520065503 | epot = -15.4070213475091 | etot = -14.6175140351061 +184000 ekin = 0.325656516855028 | erot = 0.472611792133139 | epot = -15.4157823441118 | etot = -14.6175140351236 +185000 ekin = 0.319716934487211 | erot = 0.485483030927449 | epot = -15.4227140005469 | etot = -14.6175140351322 +186000 ekin = 0.312041347782212 | erot = 0.498138700398001 | epot = -15.4276940833121 | etot = -14.6175140351319 +187000 ekin = 0.302968200961153 | erot = 0.510255791848845 | epot = -15.4307380279334 | etot = -14.6175140351234 +188000 ekin = 0.292899787356355 | erot = 0.5215725520513 | epot = -15.4319863745157 | etot = -14.6175140351081 +189000 ekin = 0.282274048055605 | erot = 0.531893031493143 | epot = -15.4316811146372 | etot = -14.6175140350884 +190000 ekin = 0.271533034588949 | erot = 0.541086413296656 | epot = -15.4301334829521 | etot = -14.6175140350665 +191000 ekin = 0.261091384545176 | erot = 0.549081610185661 | epot = -15.4276870297757 | etot = -14.6175140350448 +192000 ekin = 0.251308489707993 | erot = 0.555858063434326 | epot = -15.4246805881679 | etot = -14.6175140350256 +193000 ekin = 0.242467771119499 | erot = 0.561433978654792 | epot = -15.4214157847846 | etot = -14.6175140350103 +194000 ekin = 0.234765581624083 | erot = 0.565853352187983 | epot = -15.4181329688119 | etot = -14.6175140349998 +195000 ekin = 0.228310848060933 | erot = 0.569173077812972 | epot = -15.414997960868 | etot = -14.6175140349941 +196000 ekin = 0.223134890549791 | erot = 0.571451208607789 | epot = -15.4121001341501 | etot = -14.6175140349925 +197000 ekin = 0.219209242155479 | erot = 0.572737138234515 | epot = -15.4094604153842 | etot = -14.6175140349942 +198000 ekin = 0.216468062808567 | erot = 0.573064123809139 | epot = -15.4070462216157 | etot = -14.6175140349979 +199000 ekin = 0.214831137522102 | erot = 0.572444258405115 | epot = -15.4047894309295 | etot = -14.6175140350023 +200000 ekin = 0.214223573901692 | erot = 0.570865760664587 | epot = -15.402603369573 | etot = -14.6175140350067 +201000 ekin = 0.214589119166338 | erot = 0.568292309388425 | epot = -15.4003954635655 | etot = -14.6175140350107 +202000 ekin = 0.215895325601886 | erot = 0.564664121435212 | epot = -15.3980734820515 | etot = -14.6175140350144 +203000 ekin = 0.218130347569574 | erot = 0.559900543320399 | epot = -15.3955449259083 | etot = -14.6175140350184 +204000 ekin = 0.221292667473328 | erot = 0.553904074219812 | epot = -15.3927107767163 | etot = -14.6175140350232 +205000 ekin = 0.225376258610291 | erot = 0.546565915590092 | epot = -15.3894562092301 | etot = -14.6175140350297 +206000 ekin = 0.230354397528691 | erot = 0.537773288685112 | epot = -15.3856417212522 | etot = -14.6175140350384 +207000 ekin = 0.236165428414371 | erot = 0.527418806931585 | epot = -15.3810982703949 | etot = -14.617514035049 +208000 ekin = 0.242703261860097 | erot = 0.515412077176746 | epot = -15.3756293740978 | etot = -14.617514035061 +209000 ekin = 0.249814382549771 | erot = 0.501693407692903 | epot = -15.3690218253159 | etot = -14.6175140350732 +210000 ekin = 0.257301864855487 | erot = 0.486249049966596 | epot = -15.3610649499059 | etot = -14.6175140350838 +211000 ekin = 0.264935635394204 | erot = 0.469126912721243 | epot = -15.3515765832063 | etot = -14.6175140350909 +212000 ekin = 0.272467183646431 | erot = 0.450451153648371 | epot = -15.3404323723875 | etot = -14.6175140350927 +213000 ekin = 0.279646306736912 | erot = 0.430433702677772 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276899 | erot = 0.409381288017331 | epot = -15.3131329343688 | etot = -14.6175140350746 +215000 ekin = 0.29203464387293 | erot = 0.387696263733711 | epot = -15.29724494266 | etot = -14.6175140350534 +216000 ekin = 0.296870258153004 | erot = 0.365870567410591 | epot = -15.2802548605881 | etot = -14.6175140350245 +217000 ekin = 0.300622666325324 | erot = 0.344472695101547 | epot = -15.2626093964159 | etot = -14.617514034989 +218000 ekin = 0.303217269541564 | erot = 0.324128407396835 | epot = -15.244859711887 | etot = -14.6175140349486 +219000 ekin = 0.30462484391226 | erot = 0.305496496150474 | epot = -15.2276353749682 | etot = -14.6175140349055 +220000 ekin = 0.304856982074418 | erot = 0.289241221674229 | epot = -15.2116122386105 | etot = -14.6175140348619 +221000 ekin = 0.303959749544728 | erot = 0.276003133760616 | epot = -15.1974769181253 | etot = -14.61751403482 +222000 ekin = 0.302006434071345 | erot = 0.266369862263779 | epot = -15.1858903311172 | etot = -14.6175140347821 +223000 ekin = 0.299090105491099 | erot = 0.260848208952979 | epot = -15.1774523491944 | etot = -14.6175140347503 +224000 ekin = 0.295316503745815 | erot = 0.259838588555865 | epot = -15.172669127028 | etot = -14.6175140347263 +225000 ekin = 0.29079760031813 | erot = 0.263612591734547 | epot = -15.1719242267643 | etot = -14.6175140347116 +226000 ekin = 0.28564610323333 | erot = 0.272294318079248 | epot = -15.1754544560199 | etot = -14.6175140347074 +227000 ekin = 0.279971018689722 | erot = 0.285846075010758 | epot = -15.1833311284149 | etot = -14.6175140347144 +228000 ekin = 0.27387437472819 | erot = 0.304059069119049 | epot = -15.1954474785804 | etot = -14.6175140347332 +229000 ekin = 0.2674491741605 | erot = 0.326549807965654 | epot = -15.2115130168897 | etot = -14.6175140347636 +230000 ekin = 0.260778614119455 | erot = 0.352763004039831 | epot = -15.2310556529641 | etot = -14.6175140348048 +231000 ekin = 0.253936564977397 | erot = 0.381981763344761 | epot = -15.2534323631777 | etot = -14.6175140348555 +232000 ekin = 0.246989230842658 | erot = 0.413345683736738 | epot = -15.2778489494936 | etot = -14.6175140349142 +233000 ekin = 0.239997814735998 | erot = 0.445877135783837 | epot = -15.3033889854983 | etot = -14.6175140349784 +234000 ekin = 0.233021891669953 | erot = 0.478515439398998 | epot = -15.3290513661143 | etot = -14.6175140350454 +235000 ekin = 0.226123071286445 | erot = 0.510157919201484 | epot = -15.3537950255997 | etot = -14.6175140351118 +236000 ekin = 0.21936843695277 | erot = 0.539706010633891 | epot = -15.3765884827611 | etot = -14.6175140351745 +237000 ekin = 0.212833212708602 | erot = 0.566113832023262 | epot = -15.3964610799619 | etot = -14.61751403523 +238000 ekin = 0.206602165162865 | erot = 0.588436180449287 | epot = -15.4125523808878 | etot = -14.6175140352757 +239000 ekin = 0.200769360307748 | erot = 0.605872583258365 | epot = -15.4241559788754 | etot = -14.6175140353093 +240000 ekin = 0.195436190928625 | erot = 0.61780345837781 | epot = -15.4307536846357 | etot = -14.6175140353293 +241000 ekin = 0.190707920284743 | erot = 0.623817360380854 | epot = -15.4320393160006 | etot = -14.617514035335 +242000 ekin = 0.186689132524135 | erot = 0.623726737659666 | epot = -15.4279299055104 | etot = -14.6175140353266 +243000 ekin = 0.183478880874969 | erot = 0.617571857376273 | epot = -15.4185647735561 | etot = -14.6175140353049 +244000 ekin = 0.181166166760206 | erot = 0.605612923712308 | epot = -15.4042931257437 | etot = -14.6175140352712 +245000 ekin = 0.179826690516145 | erot = 0.588311983397642 | epot = -15.3856527091413 | etot = -14.6175140352275 +246000 ekin = 0.179521473345086 | erot = 0.566306329739288 | epot = -15.3633418382601 | etot = -14.6175140351758 +247000 ekin = 0.180297726609514 | erot = 0.540375528723551 | epot = -15.3381872904514 | etot = -14.6175140351183 +248000 ekin = 0.182192022181392 | erot = 0.511404282991666 | epot = -15.3111103402302 | etot = -14.6175140350572 +249000 ekin = 0.185235475059313 | erot = 0.480343275337858 | epot = -15.2830927853916 | etot = -14.6175140349945 +250000 ekin = 0.189460324578832 | erot = 0.448169956262064 | epot = -15.255144315773 | etot = -14.6175140349321 +251000 ekin = 0.19490702001237 | erot = 0.415851007132868 | epot = -15.228272062017 | etot = -14.6175140348717 +252000 ekin = 0.201630699423836 | erot = 0.384307951122289 | epot = -15.2034526853611 | etot = -14.617514034815 +253000 ekin = 0.209705815256177 | erot = 0.354387113740113 | epot = -15.1816069637594 | etot = -14.6175140347631 +254000 ekin = 0.219227629547432 | erot = 0.326834860919775 | epot = -15.1635765251848 | etot = -14.6175140347176 +255000 ekin = 0.230309407957432 | erot = 0.302278768995733 | epot = -15.1501022116327 | etot = -14.6175140346795 +256000 ekin = 0.243074422922267 | erot = 0.281215109558701 | epot = -15.141803567131 | etot = -14.61751403465 +257000 ekin = 0.257642364630153 | erot = 0.264002762946067 | epot = -15.1391591622066 | etot = -14.6175140346304 +258000 ekin = 0.274110461104108 | erot = 0.250863404057697 | epot = -15.1424878997833 | etot = -14.6175140346215 +259000 ekin = 0.292530483429775 | erot = 0.241887528333024 | epot = -15.1519320463872 | etot = -14.6175140346244 +260000 ekin = 0.312883750215128 | erot = 0.237045600991386 | epot = -15.1674433858462 | etot = -14.6175140346397 +261000 ekin = 0.335057071666333 | erot = 0.236203324625284 | epot = -15.1887744309592 | etot = -14.6175140346676 +262000 ekin = 0.358823075933473 | erot = 0.239139750884213 | epot = -15.2154768615253 | etot = -14.6175140347076 +263000 ekin = 0.383828346058996 | erot = 0.245566753569572 | epot = -15.2469091343872 | etot = -14.6175140347587 +264000 ekin = 0.409592161639947 | erot = 0.255148290958814 | epot = -15.2822544874178 | etot = -14.6175140348191 +265000 ekin = 0.435517425640964 | erot = 0.267517972446782 | epot = -15.3205494329741 | etot = -14.6175140348864 +266000 ekin = 0.460913759434661 | erot = 0.282293742227942 | epot = -15.3607215366204 | etot = -14.6175140349578 +267000 ekin = 0.485031075313793 | erot = 0.299088986461059 | epot = -15.4016340968052 | etot = -14.6175140350303 +268000 ekin = 0.50710051747368 | erot = 0.317519986656956 | epot = -15.4421345392314 | etot = -14.6175140351007 +269000 ekin = 0.526378761163555 | erot = 0.33721025800327 | epot = -15.4811030543329 | etot = -14.6175140351661 +270000 ekin = 0.542191399557166 | erot = 0.357792786170323 | epot = -15.5174982209515 | etot = -14.617514035224 +271000 ekin = 0.553971501275297 | erot = 0.378911394713051 | epot = -15.5503969312606 | etot = -14.6175140352722 +272000 ekin = 0.561290243476884 | erot = 0.400222387433604 | epot = -15.5790266662199 | etot = -14.6175140353094 +273000 ekin = 0.563877614617889 | erot = 0.421397250043755 | epot = -15.6027888999963 | etot = -14.6175140353346 +274000 ekin = 0.561632338447609 | erot = 0.442126671655328 | epot = -15.6212730454506 | etot = -14.6175140353477 +275000 ekin = 0.554621238224436 | erot = 0.462125606775396 | epot = -15.6342608803486 | etot = -14.6175140353487 +276000 ekin = 0.543069132887187 | erot = 0.481138682331962 | epot = -15.6417218505579 | etot = -14.6175140353387 +277000 ekin = 0.527340979965694 | erot = 0.498945052082853 | epot = -15.6438000673675 | etot = -14.6175140353189 +278000 ekin = 0.507918337217276 | erot = 0.515361832413196 | epot = -15.6407942049214 | etot = -14.617514035291 +279000 ekin = 0.485372319601914 | erot = 0.530245473601771 | epot = -15.6331318284601 | etot = -14.6175140352564 +280000 ekin = 0.46033511650651 | erot = 0.543490744711146 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859960453 | erot = 0.555027349456868 | epot = -15.6060132445935 | etot = -14.6175140351761 +282000 ekin = 0.405454262480505 | erot = 0.564814480007104 | epot = -15.5877827776223 | etot = -14.6175140351347 +283000 ekin = 0.376937038993415 | erot = 0.572833827993335 | epot = -15.5672849020813 | etot = -14.6175140350945 +284000 ekin = 0.348537747962441 | erot = 0.579081711931139 | epot = -15.5451334949501 | etot = -14.6175140350565 +285000 ekin = 0.320820372083179 | erot = 0.583561068647143 | epot = -15.5218954757531 | etot = -14.6175140350227 +286000 ekin = 0.294282726921465 | erot = 0.586274110946605 | epot = -15.4980708728619 | etot = -14.6175140349939 +287000 ekin = 0.269347634013372 | erot = 0.587216475910704 | epot = -15.4740781448946 | etot = -14.6175140349706 +288000 ekin = 0.246357704467567 | erot = 0.586373659773396 | epot = -15.4502453991941 | etot = -14.6175140349531 +289000 ekin = 0.225573522145737 | erot = 0.583720426232575 | epot = -15.4268079833199 | etot = -14.6175140349416 +290000 ekin = 0.207174962818498 | erot = 0.579223657449698 | epot = -15.4039126552032 | etot = -14.617514034935 +291000 ekin = 0.191265313940317 | erot = 0.57284878086397 | epot = -15.3816281297368 | etot = -14.6175140349325 +292000 ekin = 0.177877757396561 | erot = 0.564569470033103 | epot = -15.3599612623625 | etot = -14.6175140349328 +293000 ekin = 0.166983649288562 | erot = 0.55437983768204 | epot = -15.3388775219052 | etot = -14.6175140349346 +294000 ekin = 0.158501898150816 | erot = 0.542307895558416 | epot = -15.3183238286456 | etot = -14.6175140349363 +295000 ekin = 0.152308641379775 | erot = 0.528428741575564 | epot = -15.2982514178919 | etot = -14.6175140349366 +296000 ekin = 0.14824639013426 | erot = 0.512875830575376 | epot = -15.2786362556441 | etot = -14.6175140349344 +297000 ekin = 0.146131889948848 | erot = 0.49584883363365 | epot = -15.2594947585117 | etot = -14.6175140349292 +298000 ekin = 0.145762142540934 | erot = 0.47761697934363 | epot = -15.2408931568053 | etot = -14.6175140349207 +299000 ekin = 0.146918339842692 | erot = 0.458517327974144 | epot = -15.2229497027261 | etot = -14.6175140349093 +300000 ekin = 0.149367830718069 | erot = 0.438948042711649 | epot = -15.2058299083254 | etot = -14.6175140348957 +301000 ekin = 0.152864610234033 | erot = 0.419357266833102 | epot = -15.1897359119478 | etot = -14.6175140348807 +302000 ekin = 0.157149122640169 | erot = 0.400228590597444 | epot = -15.1748917481033 | etot = -14.6175140348656 +303000 ekin = 0.161948347719032 | erot = 0.382064246006851 | epot = -15.1615266285773 | etot = -14.6175140348514 +304000 ekin = 0.166977167327436 | erot = 0.365367110078575 | epot = -15.1498583122451 | etot = -14.6175140348391 +305000 ekin = 0.171941885875871 | erot = 0.350622387001196 | epot = -15.1400783077067 | etot = -14.6175140348296 +306000 ekin = 0.176546522696863 | erot = 0.338279561363742 | epot = -15.1323401188838 | etot = -14.6175140348232 +307000 ekin = 0.180502080572192 | erot = 0.32873493509135 | epot = -15.126751050484 | etot = -14.6175140348205 +308000 ekin = 0.183539117579248 | erot = 0.322315068517915 | epot = -15.1233682209185 | etot = -14.6175140348213 +309000 ekin = 0.18542258916881 | erot = 0.31926113518031 | epot = -15.1221977591748 | etot = -14.6175140348257 +310000 ekin = 0.185968382525478 | erot = 0.319714556777655 | epot = -15.1231969741364 | etot = -14.6175140348332 +311000 ekin = 0.185060444471749 | erot = 0.323704474532897 | epot = -15.1262789538482 | etot = -14.6175140348435 +312000 ekin = 0.182667055699898 | erot = 0.331137883754702 | epot = -15.1313189743107 | etot = -14.6175140348561 +313000 ekin = 0.178854671448117 | erot = 0.341793554574368 | epot = -15.1381622608928 | etot = -14.6175140348703 +314000 ekin = 0.173797674113305 | erot = 0.355321045101964 | epot = -15.1466327541009 | etot = -14.6175140348857 +315000 ekin = 0.167782440685989 | erot = 0.371246117950244 | epot = -15.1565425935376 | etot = -14.6175140349013 +316000 ekin = 0.161204347699333 | erot = 0.388983636698412 | epot = -15.1677020193144 | etot = -14.6175140349166 +317000 ekin = 0.154556738722997 | erot = 0.407858516721222 | epot = -15.179929290375 | etot = -14.6175140349308 +318000 ekin = 0.148411457828014 | erot = 0.427134549771526 | epot = -15.1930600425429 | etot = -14.6175140349434 +319000 ekin = 0.143391260343274 | erot = 0.446049980956587 | epot = -15.2069552762535 | etot = -14.6175140349536 +320000 ekin = 0.140135163879389 | erot = 0.463857713006731 | epot = -15.2215069118477 | etot = -14.6175140349616 +321000 ekin = 0.13925849683082 | erot = 0.47986711734359 | epot = -15.2366396491416 | etot = -14.6175140349672 +322000 ekin = 0.141309963686786 | erot = 0.493483840953745 | epot = -15.2523078396115 | etot = -14.617514034971 +323000 ekin = 0.146728465402049 | erot = 0.504243890594766 | epot = -15.2684863909708 | etot = -14.617514034974 +324000 ekin = 0.155802740978474 | erot = 0.511838753068047 | epot = -15.2851555290241 | etot = -14.6175140349776 +325000 ekin = 0.168637192339758 | erot = 0.516129344219392 | epot = -15.3022805715425 | etot = -14.6175140349833 +326000 ekin = 0.185127492740937 | erot = 0.517147991936341 | epot = -15.3197895196698 | etot = -14.6175140349925 +327000 ekin = 0.204949583925474 | erot = 0.515089155111526 | epot = -15.3375527740431 | etot = -14.6175140350061 +328000 ekin = 0.227565145376632 | erot = 0.510290835144293 | epot = -15.3553700155453 | etot = -14.6175140350243 +329000 ekin = 0.252245305622037 | erot = 0.503209396460715 | epot = -15.372968737129 | etot = -14.6175140350463 +330000 ekin = 0.278112223739082 | erot = 0.494390678506977 | epot = -15.3900169373163 | etot = -14.6175140350702 +331000 ekin = 0.304195517645115 | erot = 0.484439927614521 | epot = -15.4061494803532 | etot = -14.6175140350935 +332000 ekin = 0.329497983392802 | erot = 0.473992405219011 | epot = -15.4210044237255 | etot = -14.6175140351136 +333000 ekin = 0.353063353198636 | erot = 0.463685785195801 | epot = -15.4342631735224 | etot = -14.617514035128 +334000 ekin = 0.374038491016654 | erot = 0.454134842083192 | epot = -15.4456873682344 | etot = -14.6175140351345 +335000 ekin = 0.391723520500355 | erot = 0.445908562625392 | epot = -15.4551461182584 | etot = -14.6175140351326 +336000 ekin = 0.405605581598612 | erot = 0.439509690040415 | epot = -15.4626293067615 | etot = -14.6175140351225 +337000 ekin = 0.415374601838216 | erot = 0.435356764652285 | epot = -15.4682454015957 | etot = -14.6175140351052 +338000 ekin = 0.42092199701013 | erot = 0.433768862195237 | epot = -15.4722048942883 | etot = -14.6175140350829 +339000 ekin = 0.422325110447523 | erot = 0.434953376211998 | epot = -15.4747925217174 | etot = -14.6175140350579 +340000 ekin = 0.419821259880453 | erot = 0.438997304560007 | epot = -15.4763325994732 | etot = -14.6175140350327 +341000 ekin = 0.413775534581149 | erot = 0.445862573585633 | epot = -15.4771521431765 | etot = -14.6175140350097 +342000 ekin = 0.404646174020848 | erot = 0.455385967573857 | epot = -15.4775461765857 | etot = -14.617514034991 +343000 ekin = 0.39295070583281 | erot = 0.467284215126884 | epot = -15.4777489559374 | etot = -14.6175140349777 +344000 ekin = 0.379235231728883 | erot = 0.481164689425934 | epot = -15.4779139561254 | etot = -14.6175140349706 +345000 ekin = 0.364048459933153 | erot = 0.496541967294177 | epot = -15.4781044621969 | etot = -14.6175140349695 +346000 ekin = 0.347921358320316 | erot = 0.512860132815006 | epot = -15.478295526109 | etot = -14.6175140349737 +347000 ekin = 0.331352665808126 | erot = 0.529520204053122 | epot = -15.4783869048429 | etot = -14.6175140349817 +348000 ekin = 0.314799955036566 | erot = 0.545911447469168 | epot = -15.4782254374972 | etot = -14.6175140349915 +349000 ekin = 0.298675493175281 | erot = 0.561444708834092 | epot = -15.4776342370104 | etot = -14.6175140350011 +350000 ekin = 0.283345815520869 | erot = 0.575585348315993 | epot = -15.4764451988451 | etot = -14.6175140350083 +351000 ekin = 0.269133730327523 | erot = 0.587883045339117 | epot = -15.474530810678 | etot = -14.6175140350114 +352000 ekin = 0.256321431305203 | erot = 0.597995738138039 | epot = -15.4718312044524 | etot = -14.6175140350092 +353000 ekin = 0.24515350965437 | erot = 0.605705335206206 | epot = -15.4683728798616 | etot = -14.617514035001 +354000 ekin = 0.235838910986168 | erot = 0.610923562934476 | epot = -15.4642765089078 | etot = -14.6175140349872 +355000 ekin = 0.228551231300269 | erot = 0.613687305425456 | epot = -15.4597525716945 | etot = -14.6175140349688 +356000 ekin = 0.223427131306842 | erot = 0.61414390282459 | epot = -15.4550850690789 | etot = -14.6175140349475 +357000 ekin = 0.220563006917694 | erot = 0.612527933401747 | epot = -15.4506049752447 | etot = -14.6175140349253 +358000 ekin = 0.22001033319751 | erot = 0.60913185554411 | epot = -15.4466562236463 | etot = -14.6175140349046 +359000 ekin = 0.221770268739896 | erot = 0.604273418957587 | epot = -15.4435577225855 | etot = -14.617514034888 +360000 ekin = 0.225788163653238 | erot = 0.598262925571301 | epot = -15.4415651241022 | etot = -14.6175140348777 +361000 ekin = 0.231948578437327 | erot = 0.591373251984918 | epot = -15.4408358652977 | etot = -14.6175140348754 +362000 ekin = 0.240071331017989 | erot = 0.583815109039703 | epot = -15.4414004749403 | etot = -14.6175140348826 +363000 ekin = 0.249908988057725 | erot = 0.5757194066129 | epot = -15.4431424295705 | etot = -14.6175140348999 +364000 ekin = 0.261146140581906 | erot = 0.567127906486804 | epot = -15.445788081996 | etot = -14.6175140349273 +365000 ekin = 0.273400773645715 | erot = 0.55799265360587 | epot = -15.4489074622158 | etot = -14.6175140349642 +366000 ekin = 0.286228056503678 | erot = 0.548184015759183 | epot = -15.4519261072721 | etot = -14.6175140350092 +367000 ekin = 0.299126926925909 | erot = 0.537506547612528 | epot = -15.454147509599 | etot = -14.6175140350606 +368000 ekin = 0.311549892638302 | erot = 0.525721330953642 | epot = -15.4547852587076 | etot = -14.6175140351156 +369000 ekin = 0.32291649334207 | erot = 0.512572942756027 | epot = -15.4530034712696 | etot = -14.6175140351715 +370000 ekin = 0.332630833323927 | erot = 0.497818805483382 | epot = -15.4479636740324 | etot = -14.6175140352251 +371000 ekin = 0.340103492446064 | erot = 0.481258447418256 | epot = -15.4388759751374 | etot = -14.617514035273 +372000 ekin = 0.344777943663672 | erot = 0.462760223985855 | epot = -15.4250522029614 | etot = -14.6175140353119 +373000 ekin = 0.346161332161602 | erot = 0.442283380419715 | epot = -15.4059587479198 | etot = -14.6175140353385 +374000 ekin = 0.343859062980226 | erot = 0.419893962768359 | epot = -15.3812670610984 | etot = -14.6175140353498 +375000 ekin = 0.337612023151089 | erot = 0.395773904237503 | epot = -15.3508999627316 | etot = -14.617514035343 +376000 ekin = 0.327334336193297 | erot = 0.370223433837585 | epot = -15.3150718053467 | etot = -14.6175140353159 +377000 ekin = 0.31314826371265 | erot = 0.343657545338067 | epot = -15.2743198443178 | etot = -14.6175140352671 +378000 ekin = 0.295411338277465 | erot = 0.316597454538877 | epot = -15.2295228280127 | etot = -14.6175140351964 +379000 ekin = 0.274729408510311 | erot = 0.289657740940239 | epot = -15.1819011845556 | etot = -14.6175140351051 +380000 ekin = 0.251948675267255 | erot = 0.263529414055484 | epot = -15.1329921243191 | etot = -14.6175140349963 +381000 ekin = 0.228120837035106 | erot = 0.238958749468258 | epot = -15.0845936213795 | etot = -14.6175140348762 +382000 ekin = 0.204438854506711 | erot = 0.21672127051921 | epot = -15.0386741597778 | etot = -14.6175140347519 +383000 ekin = 0.182146263755408 | erot = 0.197591880984099 | epot = -14.9972521793719 | etot = -14.6175140346324 +384000 ekin = 0.162429780679591 | erot = 0.182311896923862 | epot = -14.9622557121303 | etot = -14.6175140345269 +385000 ekin = 0.14631062212392 | erot = 0.171555128910903 | epot = -14.9353797854787 | etot = -14.6175140344438 +386000 ekin = 0.134552389652504 | erot = 0.165895597224072 | epot = -14.9179620212652 | etot = -14.6175140343886 +387000 ekin = 0.127600986328474 | erot = 0.165779213533691 | epot = -14.9108942342261 | etot = -14.6175140343639 +388000 ekin = 0.125565151523057 | erot = 0.171500950984465 | epot = -14.9145801368767 | etot = -14.6175140343691 +389000 ekin = 0.128237001096924 | erot = 0.183188026636153 | epot = -14.9289390621345 | etot = -14.6175140344014 +390000 ekin = 0.135143637923019 | erot = 0.200788930663243 | epot = -14.953446603043 | etot = -14.6175140344567 +391000 ekin = 0.145616156499687 | erot = 0.224068074688667 | epot = -14.9871982657189 | etot = -14.6175140345306 +392000 ekin = 0.158862235246419 | erot = 0.252606362172197 | epot = -15.028982632037 | etot = -14.6175140346184 +393000 ekin = 0.174032087603182 | erot = 0.285808726840173 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003279 | erot = 0.32292010751355 | epot = -15.130706849335 | etot = -14.6175140348181 +395000 ekin = 0.206769905101682 | erot = 0.363051013228993 | epot = -15.1873349532528 | etot = -14.6175140349222 +396000 ekin = 0.222780272469837 | erot = 0.405212687948367 | epot = -15.2455069954416 | etot = -14.6175140350234 +397000 ekin = 0.237655698718666 | erot = 0.448360183483368 | epot = -15.3035299173201 | etot = -14.6175140351181 +398000 ekin = 0.250862154069819 | erot = 0.491439914330298 | epot = -15.3598161036023 | etot = -14.6175140352022 +399000 ekin = 0.261993055953367 | erot = 0.533437059171161 | epot = -15.4129441503973 | etot = -14.6175140352727 +400000 ekin = 0.27077655050685 | erot = 0.573417887950022 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831015552 | erot = 0.610562842824378 | epot = -15.505152709206 | etot = -14.6175140353661 +402000 ekin = 0.280882158891387 | erot = 0.644187798759806 | epot = -15.5425839930396 | etot = -14.6175140353885 +403000 ekin = 0.282301228578668 | erot = 0.673752968642337 | epot = -15.5735682326172 | etot = -14.6175140353962 +404000 ekin = 0.281534519811851 | erot = 0.698860907482421 | epot = -15.5979094626856 | etot = -14.6175140353913 +405000 ekin = 0.278857975736577 | erot = 0.719246574878491 | epot = -15.6156185859914 | etot = -14.6175140353763 +406000 ekin = 0.27460055575904 | erot = 0.734763157396981 | epot = -15.6268777485092 | etot = -14.6175140353531 +407000 ekin = 0.269124923358191 | erot = 0.745367259285135 | epot = -15.632006217967 | etot = -14.6175140353237 +408000 ekin = 0.262811853165513 | erot = 0.75110627666519 | epot = -15.6314321651198 | etot = -14.6175140352891 +409000 ekin = 0.256049112192014 | erot = 0.752109968276038 | epot = -15.6256731157183 | etot = -14.6175140352503 +410000 ekin = 0.249224269809724 | erot = 0.748584332259421 | epot = -15.6153226372766 | etot = -14.6175140352074 +411000 ekin = 0.242720888553515 | erot = 0.74080910391814 | epot = -15.6010440276324 | etot = -14.6175140351607 +412000 ekin = 0.236916379506249 | erot = 0.729136085380527 | epot = -15.5835664999973 | etot = -14.6175140351105 +413000 ekin = 0.232179735243875 | erot = 0.713985498456682 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642529 | erot = 0.695838652585608 | epot = -15.5422203202303 | etot = -14.6175140350022 +415000 ekin = 0.227317772308198 | erot = 0.675225695396014 | epot = -15.5200575026511 | etot = -14.6175140349469 +416000 ekin = 0.227838940778005 | erot = 0.65270826110506 | epot = -15.4980612367768 | etot = -14.6175140348937 +417000 ekin = 0.23069797086734 | erot = 0.628857925336074 | epot = -15.4770699310485 | etot = -14.6175140348451 +418000 ekin = 0.236104416121177 | erot = 0.604232291329939 | epot = -15.4578507422545 | etot = -14.6175140348034 +419000 ekin = 0.244194252200936 | erot = 0.579351108945467 | epot = -15.4410593959176 | etot = -14.6175140347712 +420000 ekin = 0.255014214169025 | erot = 0.554674986841681 | epot = -15.427203235761 | etot = -14.6175140347503 +421000 ekin = 0.268508458340867 | erot = 0.530589008737006 | epot = -15.4166115018197 | etot = -14.6175140347419 +422000 ekin = 0.284509119561056 | erot = 0.507392982381358 | epot = -15.4094161366888 | etot = -14.6175140347464 +423000 ekin = 0.302732060427453 | erot = 0.485299248119848 | epot = -15.4055453433108 | etot = -14.6175140347635 +424000 ekin = 0.322778728051846 | erot = 0.464438075671392 | epot = -15.4047308385151 | etot = -14.6175140347918 +425000 ekin = 0.344144594922978 | erot = 0.444869796713037 | epot = -15.4065284264654 | etot = -14.6175140348294 +426000 ekin = 0.366234204300236 | erot = 0.426602052984558 | epot = -15.4103502921584 | etot = -14.6175140348736 +427000 ekin = 0.388382398339839 | erot = 0.409609962240785 | epot = -15.4155063955021 | etot = -14.6175140349215 +428000 ekin = 0.409880900047347 | erot = 0.393856678092514 | epot = -15.4212516131098 | etot = -14.61751403497 +429000 ekin = 0.430009061106081 | erot = 0.379311788382045 | epot = -15.4268348845042 | etot = -14.617514035016 +430000 ekin = 0.448067283635938 | erot = 0.365965282400769 | epot = -15.4315466010937 | etot = -14.617514035057 +431000 ekin = 0.463411378722709 | erot = 0.353835411175237 | epot = -15.4347608249887 | etot = -14.6175140350907 +432000 ekin = 0.47548594153415 | erot = 0.342969616703567 | epot = -15.4359695933534 | etot = -14.6175140351157 +433000 ekin = 0.483854704019995 | erot = 0.333438714396017 | epot = -15.4348074535468 | etot = -14.6175140351308 +434000 ekin = 0.488225698517989 | erot = 0.325325491781988 | epot = -15.4310652254358 | etot = -14.6175140351358 +435000 ekin = 0.488469615216989 | erot = 0.318709988965469 | epot = -15.4246936393136 | etot = -14.6175140351312 +436000 ekin = 0.48462910079659 | erot = 0.313653867974335 | epot = -15.4157970038886 | etot = -14.6175140351176 +437000 ekin = 0.476917712283315 | erot = 0.310186654190433 | epot = -15.4046184015705 | etot = -14.6175140350967 +438000 ekin = 0.465707830234525 | erot = 0.308296241622533 | epot = -15.3915181069269 | etot = -14.6175140350699 +439000 ekin = 0.451507536799582 | erot = 0.307925153770196 | epot = -15.376946725609 | etot = -14.6175140350392 +440000 ekin = 0.434927659012326 | erot = 0.308973010492473 | epot = -15.3614147045113 | etot = -14.6175140350065 +441000 ekin = 0.416641657348227 | erot = 0.311304747383323 | epot = -15.3454604397054 | etot = -14.6175140349739 +442000 ekin = 0.397341542599983 | erot = 0.3147626187362 | epot = -15.3296181962795 | etot = -14.6175140349433 +443000 ekin = 0.377694362714098 | erot = 0.319179725729427 | epot = -15.3143881233596 | etot = -14.6175140349161 +444000 ekin = 0.358304425135514 | erot = 0.324393298190365 | epot = -15.3002117582193 | etot = -14.6175140348935 +445000 ekin = 0.339684383333994 | erot = 0.330254911560057 | epot = -15.2874533297702 | etot = -14.6175140348761 +446000 ekin = 0.322237701350787 | erot = 0.336636009508874 | epot = -15.276387745724 | etot = -14.6175140348643 +447000 ekin = 0.306253086582787 | erot = 0.343428242758822 | epot = -15.2671953641996 | etot = -14.617514034858 +448000 ekin = 0.291909091343146 | erot = 0.350538602021414 | epot = -15.2599617282214 | etot = -14.6175140348569 +449000 ekin = 0.279285717663623 | erot = 0.35788026308961 | epot = -15.2546800156141 | etot = -14.6175140348608 +450000 ekin = 0.268379332693062 | erot = 0.365360767817965 | epot = -15.2512541353807 | etot = -14.6175140348697 +451000 ekin = 0.259117719162389 | erot = 0.372869677561009 | epot = -15.2495014316067 | etot = -14.6175140348833 +452000 ekin = 0.251373384973236 | erot = 0.380268095671436 | epot = -15.2491555155464 | etot = -14.6175140349017 +453000 ekin = 0.244974824127414 | erot = 0.387382402365197 | epot = -15.249871261417 | etot = -14.6175140349243 +454000 ekin = 0.239716691076083 | erot = 0.39400413186188 | epot = -15.2512348578882 | etot = -14.6175140349502 +455000 ekin = 0.235370413814051 | erot = 0.399897145642462 | epot = -15.2527815944342 | etot = -14.6175140349777 +456000 ekin = 0.231696513790449 | erot = 0.40481218842498 | epot = -15.2540227372201 | etot = -14.6175140350047 +457000 ekin = 0.228459014431981 | erot = 0.40850770951526 | epot = -15.2544807589758 | etot = -14.6175140350286 +458000 ekin = 0.225441196082345 | erot = 0.410774705624049 | epot = -15.2537299367533 | etot = -14.6175140350469 +459000 ekin = 0.222461018940529 | erot = 0.411462514811891 | epot = -15.2514375688097 | etot = -14.6175140350572 +460000 ekin = 0.219384094438522 | erot = 0.410502136529 | epot = -15.2474002660254 | etot = -14.6175140350579 +461000 ekin = 0.216132245240083 | erot = 0.40792384413244 | epot = -15.2415701244207 | etot = -14.6175140350482 +462000 ekin = 0.212686361973293 | erot = 0.403866554423589 | epot = -15.2340669514251 | etot = -14.6175140350283 +463000 ekin = 0.209083218482802 | erot = 0.398577486489706 | epot = -15.2251747399718 | etot = -14.6175140349993 +464000 ekin = 0.205406888263705 | erot = 0.392401883856904 | epot = -15.2153228070839 | etot = -14.6175140349633 +465000 ekin = 0.201776197881055 | erot = 0.385763783461981 | epot = -15.205054016266 | etot = -14.617514034923 +466000 ekin = 0.198330130961163 | erot = 0.379139817336875 | epot = -15.1949839831792 | etot = -14.6175140348812 +467000 ekin = 0.195213224017084 | erot = 0.373028711257248 | epot = -15.1857559701149 | etot = -14.6175140348406 +468000 ekin = 0.192562810062079 | erot = 0.367919448414624 | epot = -15.1779962932805 | etot = -14.6175140348038 +469000 ekin = 0.190499545154634 | erot = 0.364261004085315 | epot = -15.1722745840127 | etot = -14.6175140347728 +470000 ekin = 0.189122086032537 | erot = 0.362436180586744 | epot = -15.1690723013681 | etot = -14.6175140347488 +471000 ekin = 0.188506156938585 | erot = 0.362741456207124 | epot = -15.1687616478783 | etot = -14.6175140347325 +472000 ekin = 0.188707621222025 | erot = 0.365373993438314 | epot = -15.1715956493842 | etot = -14.6175140347239 +473000 ekin = 0.189768618621823 | erot = 0.370426120543997 | epot = -15.1777087738881 | etot = -14.6175140347222 +474000 ekin = 0.191725397341228 | erot = 0.377886798112909 | epot = -15.1871262301805 | etot = -14.6175140347264 +475000 ekin = 0.194616213070748 | erot = 0.387648901412907 | epot = -15.1997791492191 | etot = -14.6175140347355 +476000 ekin = 0.19848763616064 | erot = 0.39952067815615 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790429832 | erot = 0.413239540255182 | epot = -15.2341513654491 | etot = -14.6175140347641 +478000 ekin = 0.209415519783212 | erot = 0.428486466927375 | epot = -15.2554160214929 | etot = -14.6175140347823 +479000 ekin = 0.216615156594683 | erot = 0.444899686772466 | epot = -15.2790288781699 | etot = -14.6175140348028 +480000 ekin = 0.225067223157677 | erot = 0.462086880018489 | epot = -15.3046681380017 | etot = -14.6175140348255 +481000 ekin = 0.234826185147703 | erot = 0.479635803739713 | epot = -15.3319760237384 | etot = -14.617514034851 +482000 ekin = 0.245916939355107 | erot = 0.497123799838186 | epot = -15.3605547740726 | etot = -14.6175140348793 +483000 ekin = 0.258322039580648 | erot = 0.514126984881418 | epot = -15.3899630593725 | etot = -14.6175140349104 +484000 ekin = 0.27197166705463 | erot = 0.530229960568927 | epot = -15.4197156625676 | etot = -14.6175140349441 +485000 ekin = 0.286738030809397 | erot = 0.545036619609846 | epot = -15.4492886853987 | etot = -14.6175140349795 +486000 ekin = 0.302435294441744 | erot = 0.55818212519067 | epot = -15.4781314546478 | etot = -14.6175140350154 +487000 ekin = 0.31882536985775 | erot = 0.569345540302742 | epot = -15.5056849452109 | etot = -14.6175140350504 +488000 ekin = 0.33562912085568 | erot = 0.578262027782569 | epot = -15.531405183721 | etot = -14.6175140350828 +489000 ekin = 0.352541803824768 | erot = 0.584733173542191 | epot = -15.5547890124778 | etot = -14.6175140351108 +490000 ekin = 0.369251041132819 | erot = 0.588633902375943 | epot = -15.575398978642 | etot = -14.6175140351332 +491000 ekin = 0.38545533994301 | erot = 0.589914693969638 | epot = -15.5928840690618 | etot = -14.6175140351491 +492000 ekin = 0.400881156477994 | erot = 0.588598334680196 | epot = -15.6069935263164 | etot = -14.6175140351582 +493000 ekin = 0.41529674637658 | erot = 0.584771169136983 | epot = -15.6175819506742 | etot = -14.6175140351607 +494000 ekin = 0.42852150310201 | erot = 0.578569614095072 | epot = -15.6246051523544 | etot = -14.6175140351573 +495000 ekin = 0.440430011857935 | erot = 0.570163426567811 | epot = -15.6281074735753 | etot = -14.6175140351496 +496000 ekin = 0.45095070631601 | erot = 0.559737766476832 | epot = -15.6282025079316 | etot = -14.6175140351387 +497000 ekin = 0.460059581797609 | erot = 0.547476355485017 | epot = -15.6250499724091 | etot = -14.6175140351264 +498000 ekin = 0.467769906491902 | erot = 0.533547985554597 | epot = -15.6188319271606 | etot = -14.6175140351141 +499000 ekin = 0.474119221072851 | erot = 0.51809827733209 | epot = -15.6097315335077 | etot = -14.6175140351027 +500000 ekin = 0.47915510663515 | erot = 0.501247978936972 | epot = -15.5979171206651 | etot = -14.617514035093 +501000 ekin = 0.482921233339145 | erot = 0.48309830408219 | epot = -15.5835335725062 | etot = -14.6175140350848 +502000 ekin = 0.485445093649468 | erot = 0.463742920559152 | epot = -15.5667020492864 | etot = -14.6175140350778 +503000 ekin = 0.486728599210218 | erot = 0.443285305605287 | epot = -15.5475279398865 | etot = -14.617514035071 +504000 ekin = 0.486742408088666 | erot = 0.421859374631512 | epot = -15.5261158177833 | etot = -14.6175140350632 +505000 ekin = 0.485424480828576 | erot = 0.399650657767878 | epot = -15.5025891736495 | etot = -14.617514035053 +506000 ekin = 0.482682973412862 | erot = 0.376914939267073 | epot = -15.4771119477192 | etot = -14.6175140350392 +507000 ekin = 0.478403198155678 | erot = 0.353991273960951 | epot = -15.4499085071374 | etot = -14.6175140350208 +508000 ekin = 0.472458052936543 | erot = 0.331306710133899 | epot = -15.4212787980677 | etot = -14.6175140349973 +509000 ekin = 0.464721062856492 | erot = 0.309370883447797 | epot = -15.3916059812731 | etot = -14.6175140349688 +510000 ekin = 0.455081004105159 | erot = 0.288759823578861 | epot = -15.3613548626198 | etot = -14.6175140349358 +511000 ekin = 0.443456979181393 | erot = 0.270089690707588 | epot = -15.3310607047887 | etot = -14.6175140348997 +512000 ekin = 0.42981284822046 | erot = 0.253982534898902 | epot = -15.3013094179813 | etot = -14.6175140348619 +513000 ekin = 0.414169942619743 | erot = 0.241027258547542 | epot = -15.2727112359918 | etot = -14.6175140348246 +514000 ekin = 0.396617122320061 | erot = 0.231739657368506 | epot = -15.2458708144779 | etot = -14.6175140347893 +515000 ekin = 0.377317407139222 | erot = 0.226525548757325 | epot = -15.2213569906545 | etot = -14.6175140347579 +516000 ekin = 0.356510629533878 | erot = 0.225650587239722 | epot = -15.1996752515054 | etot = -14.6175140347318 +517000 ekin = 0.334511811731657 | erot = 0.2292195098864 | epot = -15.1812453563299 | etot = -14.6175140347119 +518000 ekin = 0.311705249159968 | erot = 0.237166415926506 | epot = -15.1663856997852 | etot = -14.6175140346987 +519000 ekin = 0.288534562405324 | erot = 0.249256456193412 | epot = -15.1553050532911 | etot = -14.6175140346924 +520000 ekin = 0.265489234982117 | erot = 0.265098165450665 | epot = -15.1481014351253 | etot = -14.6175140346926 +521000 ekin = 0.243088358087376 | erot = 0.28416474515935 | epot = -15.1447671379453 | etot = -14.6175140346986 +522000 ekin = 0.221862437060409 | erot = 0.305821970139557 | epot = -15.1451984419098 | etot = -14.6175140347099 +523000 ekin = 0.202334169775844 | erot = 0.329360070796281 | epot = -15.1492082752976 | etot = -14.6175140347255 +524000 ekin = 0.18499909107587 | erot = 0.354026911469942 | epot = -15.1565400372904 | etot = -14.6175140347446 +525000 ekin = 0.170306912739125 | erot = 0.379059948770509 | epot = -15.1668808962761 | etot = -14.6175140347665 +526000 ekin = 0.158644243148338 | erot = 0.403715126924459 | epot = -15.1798734048633 | etot = -14.6175140347905 +527000 ekin = 0.150319367666652 | erot = 0.427291025811595 | epot = -15.1951244282948 | etot = -14.6175140348166 +528000 ekin = 0.145549592055536 | erot = 0.449147424932796 | epot = -15.2122110518326 | etot = -14.6175140348442 +529000 ekin = 0.144451603985221 | erot = 0.468718121850073 | epot = -15.2306837607087 | etot = -14.6175140348734 +530000 ekin = 0.14703526713895 | erot = 0.485518371010905 | epot = -15.2500676730542 | etot = -14.6175140349043 +531000 ekin = 0.153201203685084 | erot = 0.499147835496798 | epot = -15.2698630741185 | etot = -14.6175140349366 +532000 ekin = 0.162742448480689 | erot = 0.509290301682419 | epot = -15.2895467851334 | etot = -14.6175140349703 +533000 ekin = 0.175350354883052 | erot = 0.515711587206659 | epot = -15.3085759770945 | etot = -14.6175140350048 +534000 ekin = 0.190624856014791 | erot = 0.518257146630773 | epot = -15.3263960376849 | etot = -14.6175140350393 +535000 ekin = 0.2080884935382 | erot = 0.516850140105121 | epot = -15.342452668716 | etot = -14.6175140350727 +536000 ekin = 0.227204325844129 | erot = 0.511491240066285 | epot = -15.356209601014 | etot = -14.6175140351035 +537000 ekin = 0.247396768814447 | erot = 0.502260311074919 | epot = -15.3671711150196 | etot = -14.6175140351302 +538000 ekin = 0.268074342414832 | erot = 0.489319600962367 | epot = -15.374907978528 | etot = -14.6175140351508 +539000 ekin = 0.288653182934819 | erot = 0.472917679673217 | epot = -15.3790848977717 | etot = -14.6175140351637 +540000 ekin = 0.308579985827036 | erot = 0.453392904740712 | epot = -15.3794869257353 | etot = -14.6175140351676 +541000 ekin = 0.32735300819234 | erot = 0.431174973012169 | epot = -15.3760420163656 | etot = -14.6175140351611 +542000 ekin = 0.344539853507862 | erot = 0.406783142890278 | epot = -15.368837031542 | etot = -14.6175140351439 +543000 ekin = 0.359790986514659 | erot = 0.380819988065077 | epot = -15.3581250096959 | etot = -14.6175140351161 +544000 ekin = 0.372848263091261 | erot = 0.353960030673725 | epot = -15.3443223288437 | etot = -14.6175140350787 +545000 ekin = 0.383548167009949 | erot = 0.326933212483018 | epot = -15.3279954145262 | etot = -14.6175140350332 +546000 ekin = 0.391819867385597 | erot = 0.30050378423916 | epot = -15.3098376866063 | etot = -14.6175140349815 +547000 ekin = 0.397678590181961 | erot = 0.275445713888184 | epot = -15.2906383389964 | etot = -14.6175140349263 +548000 ekin = 0.401215088504123 | erot = 0.252516050367 | epot = -15.2712451737411 | etot = -14.6175140348699 +549000 ekin = 0.402582175511822 | erot = 0.232427794768509 | epot = -15.2525240050958 | etot = -14.6175140348155 +550000 ekin = 0.401979352686767 | erot = 0.215823740833757 | epot = -15.2353171282858 | etot = -14.6175140347652 +551000 ekin = 0.399636550192594 | erot = 0.203252510910356 | epot = -15.2204030958242 | etot = -14.6175140347213 +552000 ekin = 0.39579793483933 | erot = 0.19514771457426 | epot = -15.2084596840996 | etot = -14.617514034686 +553000 ekin = 0.390706676474511 | erot = 0.191810879117678 | epot = -15.2000315902533 | etot = -14.6175140346611 +554000 ekin = 0.384591526956334 | erot = 0.193398609454572 | epot = -15.1955041710586 | etot = -14.6175140346477 +555000 ekin = 0.37765606833088 | erot = 0.19991436289407 | epot = -15.1950844658717 | etot = -14.6175140346467 +556000 ekin = 0.370071512613894 | erot = 0.211205266307038 | epot = -15.1987908135787 | etot = -14.6175140346578 +557000 ekin = 0.361973939271072 | erot = 0.22696451510277 | epot = -15.2064524890543 | etot = -14.6175140346805 +558000 ekin = 0.353466765019157 | erot = 0.246739996101886 | epot = -15.2177207958342 | etot = -14.6175140347132 +559000 ekin = 0.344628961763677 | erot = 0.269949765670226 | epot = -15.2320927621875 | etot = -14.6175140347536 +560000 ekin = 0.335528980566657 | erot = 0.295904778795777 | epot = -15.2489477941611 | etot = -14.6175140347987 +561000 ekin = 0.326243446080443 | erot = 0.323838714908469 | epot = -15.2675961958334 | etot = -14.6175140348445 +562000 ekin = 0.31687848681263 | erot = 0.35294385755285 | epot = -15.2873363792525 | etot = -14.617514034887 +563000 ekin = 0.307590234581101 | erot = 0.382410843957197 | epot = -15.3075151134611 | etot = -14.6175140349228 +564000 ekin = 0.298599911427017 | erot = 0.411468934029061 | epot = -15.3275828804049 | etot = -14.6175140349488 +565000 ekin = 0.290198521501092 | erot = 0.439422606477171 | epot = -15.3471351629423 | etot = -14.617514034964 +566000 ekin = 0.282736992095573 | erot = 0.46568015891933 | epot = -15.365931185984 | etot = -14.6175140349691 +567000 ekin = 0.276599956454062 | erot = 0.489770841522339 | epot = -15.3838848329429 | etot = -14.6175140349665 +568000 ekin = 0.272165052790826 | erot = 0.511348887820125 | epot = -15.4010279755712 | etot = -14.6175140349602 +569000 ekin = 0.269753809413461 | erot = 0.530185258476706 | epot = -15.4174531028449 | etot = -14.6175140349547 +570000 ekin = 0.269583567607582 | erot = 0.546150320474166 | epot = -15.4332479230358 | etot = -14.617514034954 +571000 ekin = 0.271731068578169 | erot = 0.559192265325146 | epot = -15.4484373688639 | etot = -14.6175140349606 +572000 ekin = 0.27611649568743 | erot = 0.569316321633573 | epot = -15.4629468522957 | etot = -14.6175140349747 +573000 ekin = 0.282512256444883 | erot = 0.576569321997748 | epot = -15.4765956134373 | etot = -14.6175140349947 +574000 ekin = 0.290574483947772 | erot = 0.581030490761115 | epot = -15.4891190097262 | etot = -14.6175140350173 +575000 ekin = 0.299890113326873 | erot = 0.582808418137228 | epot = -15.5002125665028 | etot = -14.6175140350387 +576000 ekin = 0.310029076131071 | erot = 0.582041678954515 | epot = -15.5095847901411 | etot = -14.6175140350555 +577000 ekin = 0.320591144135804 | erot = 0.578899817193121 | epot = -15.5170049963945 | etot = -14.6175140350656 +578000 ekin = 0.331239680817777 | erot = 0.573581904321184 | epot = -15.5223356202071 | etot = -14.6175140350681 +579000 ekin = 0.341718767395671 | erot = 0.566311213814667 | epot = -15.5255440162741 | etot = -14.6175140350637 +580000 ekin = 0.351854361646072 | erot = 0.557326170820678 | epot = -15.5266945675208 | etot = -14.6175140350541 +581000 ekin = 0.361543170719775 | erot = 0.54686904311153 | epot = -15.5259262488726 | etot = -14.6175140350413 +582000 ekin = 0.370734291431498 | erot = 0.535174473618245 | epot = -15.5234228000773 | etot = -14.6175140350275 +583000 ekin = 0.37940854514609 | erot = 0.522459863754552 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.38755933833177 | erot = 0.50891899994006 | epot = -15.5139923732754 | etot = -14.6175140350036 +585000 ekin = 0.395177418309126 | erot = 0.494719483695348 | epot = -15.5074109369997 | etot = -14.6175140349952 +586000 ekin = 0.402240533516271 | erot = 0.480003760425467 | epot = -15.4997583289313 | etot = -14.6175140349896 +587000 ekin = 0.408707997144929 | erot = 0.464893014295021 | epot = -15.4911150464262 | etot = -14.6175140349863 +588000 ekin = 0.414519545772604 | erot = 0.449492951761529 | epot = -15.4815265325189 | etot = -14.6175140349848 +589000 ekin = 0.419597612554971 | erot = 0.433900487906506 | epot = -15.4710121354457 | etot = -14.6175140349842 +590000 ekin = 0.423852083806182 | erot = 0.418210489544302 | epot = -15.4595766083342 | etot = -14.6175140349837 +591000 ekin = 0.42718667151707 | erot = 0.402521929659384 | epot = -15.4472226361591 | etot = -14.6175140349827 +592000 ekin = 0.429506137373247 | erot = 0.386943005730352 | epot = -15.4339631780839 | etot = -14.6175140349803 +593000 ekin = 0.430723706116147 | erot = 0.371594936610811 | epot = -15.4198326777029 | etot = -14.617514034976 +594000 ekin = 0.430768094953345 | erot = 0.356614269838259 | epot = -15.4048963997609 | etot = -14.6175140349693 +595000 ekin = 0.429589664829847 | erot = 0.342153609171636 | epot = -15.3892573089616 | etot = -14.6175140349601 +596000 ekin = 0.427165296133148 | erot = 0.328380718542492 | epot = -15.3730600496239 | etot = -14.6175140349483 +597000 ekin = 0.42350165849966 | erot = 0.315475989403582 | epot = -15.3564916828373 | etot = -14.6175140349341 +598000 ekin = 0.418636501255305 | erot = 0.303628359581859 | epot = -15.339778895755 | etot = -14.6175140349179 +599000 ekin = 0.412638207582272 | erot = 0.293029673723798 | epot = -15.3231819162063 | etot = -14.6175140349002 +600000 ekin = 0.405603414753522 | erot = 0.28386763722636 | epot = -15.3069850868619 | etot = -14.617514034882 +601000 ekin = 0.397652939448492 | erot = 0.276317573361084 | epot = -15.2914845476736 | etot = -14.617514034864 +602000 ekin = 0.388926339151588 | erot = 0.270533300128844 | epot = -15.2769736741277 | etot = -14.6175140348473 +603000 ekin = 0.379575547710976 | erot = 0.266637582798786 | epot = -15.2637271653425 | etot = -14.6175140348328 +604000 ekin = 0.369758112224373 | erot = 0.264712769809576 | epot = -15.2519849168554 | etot = -14.6175140348215 +605000 ekin = 0.35963061496451 | erot = 0.264792359550224 | epot = -15.2419370093288 | etot = -14.6175140348141 +606000 ekin = 0.349342882571248 | erot = 0.266854337886836 | epot = -15.2337112552692 | etot = -14.6175140348112 +607000 ekin = 0.339033558751512 | erot = 0.270817131627415 | epot = -15.2273647251918 | etot = -14.6175140348128 +608000 ekin = 0.32882753825937 | erot = 0.276538908097057 | epot = -15.2228804811754 | etot = -14.617514034819 +609000 ekin = 0.318835621087622 | erot = 0.283820700144174 | epot = -15.2201703560608 | etot = -14.617514034829 +610000 ekin = 0.309156542568317 | erot = 0.292413461055651 | epot = -15.219084038466 | etot = -14.617514034842 +611000 ekin = 0.299881272108214 | erot = 0.302028697869802 | epot = -15.2194240048347 | etot = -14.6175140348566 +612000 ekin = 0.291099167856268 | erot = 0.312351863789569 | epot = -15.2209650665173 | etot = -14.6175140348715 +613000 ekin = 0.282905257831642 | erot = 0.323057294042038 | epot = -15.2234765867589 | etot = -14.6175140348852 +614000 ekin = 0.275407632339941 | erot = 0.333823223652897 | epot = -15.2267448908892 | etot = -14.6175140348963 +615000 ekin = 0.26873372556727 | erot = 0.344345386320857 | epot = -15.2305931467922 | etot = -14.6175140349041 +616000 ekin = 0.263034181136603 | erot = 0.354347879927045 | epot = -15.2348960959716 | etot = -14.617514034908 +617000 ekin = 0.258483071857928 | erot = 0.363590372787296 | epot = -15.2395874795532 | etot = -14.617514034908 +618000 ekin = 0.255273496413749 | erot = 0.371871254538884 | epot = -15.2446587858574 | etot = -14.6175140349047 +619000 ekin = 0.253608004174875 | erot = 0.379026921287401 | epot = -15.2501489603618 | etot = -14.6175140348996 +620000 ekin = 0.253683881422301 | erot = 0.384927934514049 | epot = -15.2561258508302 | etot = -14.6175140348939 +621000 ekin = 0.255674023710173 | erot = 0.389473226072584 | epot = -15.2626612846724 | etot = -14.6175140348896 +622000 ekin = 0.25970485336799 | erot = 0.392583779640473 | epot = -15.269802667897 | etot = -14.6175140348886 +623000 ekin = 0.265833429999859 | erot = 0.394197274406549 | epot = -15.2775447392987 | etot = -14.6175140348923 +624000 ekin = 0.274026439188702 | erot = 0.394265031625425 | epot = -15.2858055057161 | etot = -14.6175140349019 +625000 ekin = 0.28414401573885 | erot = 0.392752285177019 | epot = -15.2944103358336 | etot = -14.6175140349177 +626000 ekin = 0.295931256226573 | erot = 0.389642344381245 | epot = -15.303087635547 | etot = -14.6175140349392 +627000 ekin = 0.309019727830035 | erot = 0.384944676505037 | epot = -15.3114784393 | etot = -14.6175140349649 +628000 ekin = 0.322940275279346 | erot = 0.378706350960174 | epot = -15.3191606612318 | etot = -14.6175140349923 +629000 ekin = 0.337147043698441 | erot = 0.371025698974895 | epot = -15.3256867776918 | etot = -14.6175140350184 +630000 ekin = 0.351051052995002 | erot = 0.362066500827022 | epot = -15.330631588862 | etot = -14.61751403504 +631000 ekin = 0.364060148818953 | erot = 0.352070586246035 | epot = -15.3336447701185 | etot = -14.6175140350535 +632000 ekin = 0.375621025661416 | erot = 0.341366514681189 | epot = -15.334501575399 | etot = -14.6175140350563 +633000 ekin = 0.385258541224309 | erot = 0.330372092305621 | epot = -15.3331446685767 | etot = -14.6175140350468 +634000 ekin = 0.392607865616072 | erot = 0.319588956493667 | epot = -15.329710857134 | etot = -14.6175140350243 +635000 ekin = 0.397436097277817 | erot = 0.309588318033289 | epot = -15.3245384503008 | etot = -14.6175140349897 +636000 ekin = 0.399651602684335 | erot = 0.300988094378234 | epot = -15.3181537320079 | etot = -14.6175140349453 +637000 ekin = 0.399301141331978 | erot = 0.294422893568735 | epot = -15.3112380697947 | etot = -14.617514034894 +638000 ekin = 0.396556439146157 | erot = 0.290509369489293 | epot = -15.3045798434752 | etot = -14.6175140348397 +639000 ekin = 0.391692975512685 | erot = 0.289810143796979 | epot = -15.2990171540957 | etot = -14.6175140347861 +640000 ekin = 0.385064212932825 | erot = 0.29279965311316 | epot = -15.2953779007829 | etot = -14.6175140347369 +641000 ekin = 0.377074355549984 | erot = 0.299834934662478 | epot = -15.2944233249076 | etot = -14.6175140346951 +642000 ekin = 0.368152133960252 | erot = 0.311133625025682 | epot = -15.2967997936491 | etot = -14.6175140346632 +643000 ekin = 0.35872729827394 | erot = 0.326760494743215 | epot = -15.3030018276596 | etot = -14.6175140346425 +644000 ekin = 0.349210670242454 | erot = 0.346622862553666 | epot = -15.3133475674301 | etot = -14.6175140346339 +645000 ekin = 0.339977915473995 | erot = 0.370474376279531 | epot = -15.3279663263912 | etot = -14.6175140346376 +646000 ekin = 0.331356734048571 | erot = 0.397926004728945 | epot = -15.3467967734306 | etot = -14.6175140346531 +647000 ekin = 0.323616951061498 | erot = 0.428462692621698 | epot = -15.3695936783626 | etot = -14.6175140346794 +648000 ekin = 0.316962984679426 | erot = 0.461463981263885 | epot = -15.395941000659 | etot = -14.6175140347157 +649000 ekin = 0.311528303721651 | erot = 0.496226945505972 | epot = -15.4252692839882 | etot = -14.6175140347606 +650000 ekin = 0.307371814502134 | erot = 0.531990113311391 | epot = -15.4568759626263 | etot = -14.6175140348127 +651000 ekin = 0.304476169211803 | erot = 0.567957247022998 | epot = -15.4899474511054 | etot = -14.6175140348706 +652000 ekin = 0.302748327843514 | erot = 0.603320352538697 | epot = -15.5235827153148 | etot = -14.6175140349326 +653000 ekin = 0.302022769690169 | erot = 0.637281675063339 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594894 | erot = 0.669074745115614 | epot = -15.5886565037725 | etot = -14.617514035062 +655000 ekin = 0.30259467177562 | erot = 0.697984728109731 | epot = -15.6180934350106 | etot = -14.6175140351253 +656000 ekin = 0.30327116127458 | erot = 0.723368330431443 | epot = -15.6441535268905 | etot = -14.6175140351845 +657000 ekin = 0.303736663271753 | erot = 0.744673311811842 | epot = -15.665924010321 | etot = -14.6175140352374 +658000 ekin = 0.303620889263354 | erot = 0.761457272709825 | epot = -15.6825921972547 | etot = -14.6175140352815 +659000 ekin = 0.302563666908929 | erot = 0.773404945480537 | epot = -15.6934826477038 | etot = -14.6175140353143 +660000 ekin = 0.300235395695977 | erot = 0.780343280385416 | epot = -15.6980927114156 | etot = -14.6175140353342 +661000 ekin = 0.2963557105327 | erot = 0.782250083092817 | epot = -15.6961198289653 | etot = -14.6175140353398 +662000 ekin = 0.290710478297869 | erot = 0.779257959177475 | epot = -15.6874824728057 | etot = -14.6175140353303 +663000 ekin = 0.283165147464189 | erot = 0.771650651991606 | epot = -15.672329834762 | etot = -14.6175140353062 +664000 ekin = 0.27367342717685 | erot = 0.75985056245593 | epot = -15.6510380249012 | etot = -14.6175140352684 +665000 ekin = 0.262280913452633 | erot = 0.744397727319261 | epot = -15.6241926759909 | etot = -14.617514035219 +666000 ekin = 0.249123647022576 | erot = 0.725921231745041 | epot = -15.5925589139283 | etot = -14.6175140351607 +667000 ekin = 0.234422061210095 | erot = 0.705104954965518 | epot = -15.5570410512721 | etot = -14.6175140350965 +668000 ekin = 0.218471158369142 | erot = 0.682650243125394 | epot = -15.5186354365242 | etot = -14.6175140350297 +669000 ekin = 0.201627981911554 | erot = 0.659238455807285 | epot = -15.4783804726821 | etot = -14.6175140349633 +670000 ekin = 0.184297501938695 | erot = 0.635496303881749 | epot = -15.4373078407206 | etot = -14.6175140349002 +671000 ekin = 0.166917915804586 | erot = 0.611966525748987 | epot = -15.3963984763963 | etot = -14.6175140348427 +672000 ekin = 0.149946120673763 | erot = 0.589085832362546 | epot = -15.3565459878289 | etot = -14.6175140347926 +673000 ekin = 0.133843801904168 | erot = 0.567171306813735 | epot = -15.3185291434688 | etot = -14.6175140347509 +674000 ekin = 0.119064262674211 | erot = 0.546415679822031 | epot = -15.2829939772145 | etot = -14.6175140347182 +675000 ekin = 0.106039855016797 | erot = 0.526891195483695 | epot = -15.250445085195 | etot = -14.6175140346945 +676000 ekin = 0.0951697078771964 | erot = 0.508561175679673 | epot = -15.2212449182363 | etot = -14.6175140346794 +677000 ekin = 0.0868074519861108 | erot = 0.491297978911151 | epot = -15.1956194655695 | etot = -14.6175140346723 +678000 ekin = 0.0812485969713162 | erot = 0.47490530110032 | epot = -15.173667932744 | etot = -14.6175140346723 +679000 ekin = 0.0787177619801643 | erot = 0.459143233465844 | epot = -15.1553750301248 | etot = -14.6175140346788 +680000 ekin = 0.079356202465094 | erot = 0.443753980650321 | epot = -15.1406242178063 | etot = -14.6175140346909 +681000 ekin = 0.0832104900793129 | erot = 0.428486254342671 | epot = -15.1292107791298 | etot = -14.6175140347078 +682000 ekin = 0.0902236865228784 | erot = 0.41311688093406 | epot = -15.1208546021859 | etot = -14.617514034729 +683000 ekin = 0.100230543462783 | erot = 0.397468585264983 | epot = -15.1152131634811 | etot = -14.6175140347533 +684000 ekin = 0.112958164259223 | erot = 0.38142345901904 | epot = -15.1118956580582 | etot = -14.61751403478 +685000 ekin = 0.128033094046448 | erot = 0.364932120277571 | epot = -15.1104792491317 | etot = -14.6175140348077 +686000 ekin = 0.144995008361815 | erot = 0.348018922992721 | epot = -15.1105279661897 | etot = -14.6175140348351 +687000 ekin = 0.163316207854869 | erot = 0.330783730220898 | epot = -15.1116139729366 | etot = -14.6175140348608 +688000 ekin = 0.18242523421552 | erot = 0.313400732953528 | epot = -15.1133400020522 | etot = -14.6175140348832 +689000 ekin = 0.201732335852404 | erot = 0.296114640200911 | epot = -15.1153610109544 | etot = -14.6175140349011 +690000 ekin = 0.220654383890837 | erot = 0.2792343742397 | epot = -15.1174027930443 | etot = -14.6175140349138 +691000 ekin = 0.238637189924079 | erot = 0.263124260135935 | epot = -15.1192754849806 | etot = -14.6175140349206 +692000 ekin = 0.255173895595862 | erot = 0.248192653896372 | epot = -15.120880584414 | etot = -14.6175140349217 +693000 ekin = 0.269818995117389 | erot = 0.23487802400786 | epot = -15.1222110540428 | etot = -14.6175140349175 +694000 ekin = 0.282198402188406 | erot = 0.223632668705058 | epot = -15.1233451058024 | etot = -14.6175140349089 +695000 ekin = 0.292016609392508 | erot = 0.214904477347547 | epot = -15.1244351216369 | etot = -14.6175140348968 +696000 ekin = 0.299062308190414 | erot = 0.209117382946464 | epot = -15.125693726019 | etot = -14.6175140348821 +697000 ekin = 0.303213809971508 | erot = 0.20665136156702 | epot = -15.1273792064044 | etot = -14.6175140348658 +698000 ekin = 0.304445256191661 | erot = 0.207822979228463 | epot = -15.1297822702686 | etot = -14.6175140348484 +699000 ekin = 0.302833983904557 | erot = 0.212867544423975 | epot = -15.133215563159 | etot = -14.6175140348305 +700000 ekin = 0.298568596343091 | erot = 0.221923881122192 | epot = -15.1380065122771 | etot = -14.6175140348118 +701000 ekin = 0.291956369738192 | erot = 0.235022588975887 | epot = -15.1444929935065 | etot = -14.6175140347924 +702000 ekin = 0.283427734153971 | erot = 0.252078414120766 | epot = -15.1530201830474 | etot = -14.6175140347727 +703000 ekin = 0.273534855577063 | erot = 0.272887068860917 | epot = -15.1639359591908 | etot = -14.6175140347528 +704000 ekin = 0.262941046164718 | erot = 0.297126498876258 | epot = -15.1775815797747 | etot = -14.6175140347337 +705000 ekin = 0.252398060444993 | erot = 0.324362359960494 | epot = -15.1942744551228 | etot = -14.6175140347173 +706000 ekin = 0.242709489752809 | erot = 0.35405734989386 | epot = -15.2142808743525 | etot = -14.6175140347058 +707000 ekin = 0.23468046525944 | erot = 0.385584073394854 | epot = -15.2377785733566 | etot = -14.6175140347023 +708000 ekin = 0.229056562326985 | erot = 0.418241319395694 | epot = -15.2648119164327 | etot = -14.61751403471 +709000 ekin = 0.226457657534062 | erot = 0.451273895784643 | epot = -15.2952455880503 | etot = -14.6175140347316 +710000 ekin = 0.227314828596047 | erot = 0.483896330832059 | epot = -15.3287251941968 | etot = -14.6175140347687 +711000 ekin = 0.231819479497758 | erot = 0.51532074217238 | epot = -15.3646542564917 | etot = -14.6175140348216 +712000 ekin = 0.239893150549453 | erot = 0.544788749313893 | epot = -15.4021959347515 | etot = -14.6175140348881 +713000 ekin = 0.251183758823612 | erot = 0.571606341189966 | epot = -15.4403041349782 | etot = -14.6175140349646 +714000 ekin = 0.265090036185669 | erot = 0.595179886373849 | epot = -15.4777839576048 | etot = -14.6175140350453 +715000 ekin = 0.280811306968513 | erot = 0.615050345045216 | epot = -15.5133756871376 | etot = -14.6175140351238 +716000 ekin = 0.297415784950172 | erot = 0.63092216570443 | epot = -15.5458519858484 | etot = -14.6175140351938 +717000 ekin = 0.313918116237496 | erot = 0.642683345317361 | epot = -15.5741154968044 | etot = -14.6175140352495 +718000 ekin = 0.329356373326515 | erot = 0.650413757300699 | epot = -15.597284165914 | etot = -14.6175140352868 +719000 ekin = 0.342860093483698 | erot = 0.654380316354833 | epot = -15.6147544451418 | etot = -14.6175140353033 +720000 ekin = 0.353703497402146 | erot = 0.655019233384794 | epot = -15.6262367660857 | etot = -14.6175140352987 +721000 ekin = 0.361340844904821 | erot = 0.652906431496425 | epot = -15.6317613116759 | etot = -14.6175140352746 +722000 ekin = 0.365423978940444 | erot = 0.648719378780955 | epot = -15.6316573929551 | etot = -14.6175140352337 +723000 ekin = 0.365803989071099 | erot = 0.643193727890457 | epot = -15.6265117521414 | etot = -14.6175140351799 +724000 ekin = 0.362520178744054 | erot = 0.637078359572984 | epot = -15.6171125734343 | etot = -14.6175140351172 +725000 ekin = 0.355779938479084 | erot = 0.631092082280464 | epot = -15.6043860558097 | etot = -14.6175140350502 +726000 ekin = 0.345932952940548 | erot = 0.625884613514222 | epot = -15.5893316014373 | etot = -14.6175140349826 +727000 ekin = 0.333442641404433 | erot = 0.622003743386452 | epot = -15.572960419709 | etot = -14.6175140349181 +728000 ekin = 0.31885705049608 | erot = 0.619869891937983 | epot = -15.5562409772938 | etot = -14.6175140348597 +729000 ekin = 0.30278072495631 | erot = 0.61975869169039 | epot = -15.5400534514564 | etot = -14.6175140348097 +730000 ekin = 0.285848455040377 | erot = 0.621791770571061 | epot = -15.5251542603808 | etot = -14.6175140347694 +731000 ekin = 0.26870127220438 | erot = 0.625935552811994 | epot = -15.5121508597562 | etot = -14.6175140347399 +732000 ekin = 0.251964649663544 | erot = 0.632007594592584 | epot = -15.5014862789777 | etot = -14.6175140347215 +733000 ekin = 0.236228569496369 | erot = 0.639689689353592 | epot = -15.4934322935641 | etot = -14.6175140347141 +734000 ekin = 0.2220289607466 | erot = 0.64854669871573 | epot = -15.4880896941798 | etot = -14.6175140347175 +735000 ekin = 0.209830023527896 | erot = 0.658049804518268 | epot = -15.4853938627768 | etot = -14.6175140347306 +736000 ekin = 0.20000716676131 | erot = 0.667602683400117 | epot = -15.4851238849144 | etot = -14.6175140347529 +737000 ekin = 0.192830719625365 | erot = 0.676569044421737 | epot = -15.4869137988309 | etot = -14.6175140347838 +738000 ekin = 0.188451200585985 | erot = 0.684300102138329 | epot = -15.4902653375465 | etot = -14.6175140348222 +739000 ekin = 0.186887639937117 | erot = 0.6901609006521 | epot = -15.4945625754563 | etot = -14.6175140348671 +740000 ekin = 0.18802106841102 | erot = 0.693554915035337 | epot = -15.4990900183636 | etot = -14.6175140349173 +741000 ekin = 0.191595568995591 | erot = 0.693946922730827 | epot = -15.5030565266968 | etot = -14.6175140349704 +742000 ekin = 0.197228843628703 | erot = 0.690884208638806 | epot = -15.5056270872919 | etot = -14.6175140350244 +743000 ekin = 0.204433503637974 | erot = 0.684016821527692 | epot = -15.5059643602413 | etot = -14.6175140350756 +744000 ekin = 0.212648433381792 | erot = 0.673116668202608 | epot = -15.503279136705 | etot = -14.6175140351206 +745000 ekin = 0.221277722248228 | erot = 0.658094727364962 | epot = -15.4968864847688 | etot = -14.6175140351556 +746000 ekin = 0.229733012317398 | erot = 0.639014583780834 | epot = -15.4862616312757 | etot = -14.6175140351775 +747000 ekin = 0.23747404414407 | erot = 0.616100096672176 | epot = -15.4710881760002 | etot = -14.6175140351839 +748000 ekin = 0.244042266762415 | erot = 0.589734872786552 | epot = -15.4512911747231 | etot = -14.6175140351741 +749000 ekin = 0.249083597952522 | erot = 0.560451518402465 | epot = -15.4270491515038 | etot = -14.6175140351488 +750000 ekin = 0.25235833014632 | erot = 0.528910066810374 | epot = -15.3987824320668 | etot = -14.6175140351102 +751000 ekin = 0.253738423480709 | erot = 0.495866496253692 | epot = -15.3671189547962 | etot = -14.6175140350618 +752000 ekin = 0.253194394014668 | erot = 0.462133785332355 | epot = -15.3328422143545 | etot = -14.6175140350075 +753000 ekin = 0.250775308154698 | erot = 0.428539072349797 | epot = -15.2968284154564 | etot = -14.6175140349519 +754000 ekin = 0.246585878545855 | erot = 0.395880964578259 | epot = -15.2599808780229 | etot = -14.6175140348988 +755000 ekin = 0.240764398112151 | erot = 0.364890850085332 | epot = -15.2231692830489 | etot = -14.6175140348514 +756000 ekin = 0.233464471042371 | erot = 0.33620133003052 | epot = -15.1871798358848 | etot = -14.6175140348119 +757000 ekin = 0.224842467157428 | erot = 0.310323830730607 | epot = -15.1526803326694 | etot = -14.6175140347814 +758000 ekin = 0.215051562420606 | erot = 0.287636293953365 | epot = -15.1202018911339 | etot = -14.61751403476 +759000 ekin = 0.204242275875609 | erot = 0.268380753510832 | epot = -15.090137064133 | etot = -14.6175140347465 +760000 ekin = 0.192568636064991 | erot = 0.252669695564108 | epot = -15.0627523663688 | etot = -14.6175140347397 +761000 ekin = 0.180198520175589 | erot = 0.240499428913179 | epot = -15.038211983826 | etot = -14.6175140347373 +762000 ekin = 0.167326299029085 | erot = 0.231768292969539 | epot = -15.0166086267357 | etot = -14.617514034737 +763000 ekin = 0.15418568590204 | erot = 0.226297425418118 | epot = -14.997997146057 | etot = -14.6175140347368 +764000 ekin = 0.141060632749147 | erot = 0.223852003350697 | epot = -14.9824266708347 | etot = -14.6175140347349 +765000 ekin = 0.128292252297103 | erot = 0.224161332820243 | epot = -14.9699676198474 | etot = -14.61751403473 +766000 ekin = 0.116280064488639 | erot = 0.226936813025351 | epot = -14.9607309122354 | etot = -14.6175140347214 +767000 ekin = 0.105476340627594 | erot = 0.231887507272404 | epot = -14.9548778826094 | etot = -14.6175140347094 +768000 ekin = 0.0963728909465988 | erot = 0.23873364134698 | epot = -14.952620566988 | etot = -14.6175140346944 +769000 ekin = 0.0894802427438104 | erot = 0.247218655410706 | epot = -14.9542129328319 | etot = -14.6175140346774 +770000 ekin = 0.0852997361098734 | erot = 0.257120353609604 | epot = -14.9599341243794 | etot = -14.6175140346599 +771000 ekin = 0.0842896183574806 | erot = 0.268261228609983 | epot = -14.9700648816113 | etot = -14.6175140346438 +772000 ekin = 0.0868267987479503 | erot = 0.280517313420827 | epot = -14.9848581468001 | etot = -14.6175140346313 +773000 ekin = 0.0931666172479738 | erot = 0.29382416266062 | epot = -15.0045048145334 | etot = -14.6175140346248 +774000 ekin = 0.103403843826315 | erot = 0.308178073397328 | epot = -15.0290959518505 | etot = -14.6175140346269 +775000 ekin = 0.117439110045059 | erot = 0.323630675217718 | epot = -15.0585838199028 | etot = -14.61751403464 +776000 ekin = 0.134955835364923 | erot = 0.340275613675133 | epot = -15.0927454837062 | etot = -14.6175140346661 +777000 ekin = 0.155413263634583 | erot = 0.3582278427454 | epot = -15.1311551410863 | etot = -14.6175140347063 +778000 ekin = 0.178060391220183 | erot = 0.377596905888865 | epot = -15.1731713318691 | etot = -14.6175140347601 +779000 ekin = 0.201973803863677 | erot = 0.398457850157374 | epot = -15.2179456888463 | etot = -14.6175140348253 +780000 ekin = 0.226119091212116 | erot = 0.420824480237598 | epot = -15.2644576063476 | etot = -14.6175140348979 +781000 ekin = 0.249431156624362 | erot = 0.444629585314245 | epot = -15.3115747769111 | etot = -14.6175140349725 +782000 ekin = 0.27090447026737 | erot = 0.469715692367108 | epot = -15.3581341976774 | etot = -14.617514035043 +783000 ekin = 0.289681273781371 | erot = 0.495837747641005 | epot = -15.4030330565255 | etot = -14.6175140351031 +784000 ekin = 0.305125009984925 | erot = 0.522676532161846 | epot = -15.4453155772951 | etot = -14.6175140351483 +785000 ekin = 0.316868262921689 | erot = 0.549859353707494 | epot = -15.4842416518049 | etot = -14.6175140351757 +786000 ekin = 0.324828845887827 | erot = 0.57698331002341 | epot = -15.5193261910962 | etot = -14.617514035185 +787000 ekin = 0.32919323387832 | erot = 0.60363650580216 | epot = -15.5503437748586 | etot = -14.6175140351781 +788000 ekin = 0.33037186485146 | erot = 0.629413875564563 | epot = -15.5772997755749 | etot = -14.6175140351589 +789000 ekin = 0.328934711355184 | erot = 0.653926193133396 | epot = -15.6003749396209 | etot = -14.6175140351323 +790000 ekin = 0.325537319473833 | erot = 0.676802790007515 | epot = -15.619854144585 | etot = -14.6175140351037 +791000 ekin = 0.320847267933844 | erot = 0.697689943212853 | epot = -15.6360512462245 | etot = -14.6175140350778 +792000 ekin = 0.315479253540059 | erot = 0.716247584425432 | epot = -15.6492408730237 | etot = -14.6175140350582 +793000 ekin = 0.309944490982995 | erot = 0.732146955923568 | epot = -15.659605481954 | etot = -14.6175140350475 +794000 ekin = 0.304617480926279 | erot = 0.745071299200936 | epot = -15.6672028151733 | etot = -14.6175140350461 +795000 ekin = 0.299720880977542 | erot = 0.754720862086076 | epot = -15.6719557781174 | etot = -14.6175140350538 +796000 ekin = 0.295327396181288 | erot = 0.760822658788699 | epot = -15.6736640900385 | etot = -14.6175140350685 +797000 ekin = 0.291376296852734 | erot = 0.763144639346229 | epot = -15.6720349712862 | etot = -14.6175140350872 +798000 ekin = 0.287701294704638 | erot = 0.761513269132583 | epot = -15.6667285989436 | etot = -14.6175140351064 +799000 ekin = 0.284065979572969 | erot = 0.755832991337638 | epot = -15.6574130060325 | etot = -14.6175140351219 +800000 ekin = 0.280202790632173 | erot = 0.746105645864818 | epot = -15.6438224716274 | etot = -14.6175140351304 +801000 ekin = 0.275851560112921 | erot = 0.732447665813908 | epot = -15.6258132610552 | etot = -14.6175140351284 +802000 ekin = 0.270794034433598 | erot = 0.715102809072986 | epot = -15.6034108786203 | etot = -14.6175140351137 +803000 ekin = 0.264881442636211 | erot = 0.694448356025999 | epot = -15.5768438337475 | etot = -14.6175140350853 +804000 ekin = 0.258053167890611 | erot = 0.670993199746564 | epot = -15.5465604026803 | etot = -14.6175140350431 +805000 ekin = 0.250345604727777 | erot = 0.645366941436383 | epot = -15.5132265811527 | etot = -14.6175140349885 +806000 ekin = 0.241890533711227 | erot = 0.618299214643911 | epot = -15.4777037832789 | etot = -14.6175140349238 +807000 ekin = 0.232905655206386 | erot = 0.59059128773573 | epot = -15.4410109777945 | etot = -14.6175140348524 +808000 ekin = 0.223678061732307 | erot = 0.563080896687569 | epot = -15.404272993198 | etot = -14.6175140347781 +809000 ekin = 0.21454303522989 | erot = 0.536602758841035 | epot = -15.3686598287761 | etot = -14.6175140347052 +810000 ekin = 0.205860488312487 | erot = 0.511947500022813 | epot = -15.335322022973 | etot = -14.6175140346377 +811000 ekin = 0.197991117804985 | erot = 0.489821758276953 | epot = -15.3053269106614 | etot = -14.6175140345795 +812000 ekin = 0.191273941670598 | erot = 0.470812030933133 | epot = -15.2796000071373 | etot = -14.6175140345336 +813000 ekin = 0.18600640436918 | erot = 0.455354451061547 | epot = -15.2588748899335 | etot = -14.6175140345028 +814000 ekin = 0.182427753711695 | erot = 0.443712201373049 | epot = -15.2436539895733 | etot = -14.6175140344886 +815000 ekin = 0.180705986334899 | erot = 0.435961774090678 | epot = -15.2341817949176 | etot = -14.617514034492 +816000 ekin = 0.180928373605138 | erot = 0.431988814112469 | epot = -15.2304312222306 | etot = -14.617514034513 +817000 ekin = 0.183095431233989 | erot = 0.431493858262917 | epot = -15.2321033240477 | etot = -14.6175140345508 +818000 ekin = 0.187118173911423 | erot = 0.43400789506895 | epot = -15.2386401035843 | etot = -14.6175140346039 +819000 ekin = 0.192818568053485 | erot = 0.438917286806367 | epot = -15.2492498895297 | etot = -14.6175140346698 +820000 ekin = 0.199933211815007 | erot = 0.445497181488063 | epot = -15.2629444280486 | etot = -14.6175140347455 +821000 ekin = 0.208120374082307 | erot = 0.452952069483619 | epot = -15.2785864783934 | etot = -14.6175140348274 +822000 ekin = 0.216970558498724 | erot = 0.460461605795572 | epot = -15.2949461992058 | etot = -14.6175140349115 +823000 ekin = 0.226020685629653 | erot = 0.467229260922794 | epot = -15.3107639815457 | etot = -14.6175140349933 +824000 ekin = 0.234771793852154 | erot = 0.472530858216694 | epot = -15.3248166871376 | etot = -14.6175140350687 +825000 ekin = 0.242709867662635 | erot = 0.475759712130466 | epot = -15.3359836149267 | etot = -14.6175140351336 +826000 ekin = 0.249329060858575 | erot = 0.476465014357238 | epot = -15.3433081104001 | etot = -14.6175140351843 +827000 ekin = 0.25415625948642 | erot = 0.474380409602698 | epot = -15.3460507043074 | etot = -14.6175140352183 +828000 ekin = 0.256775693171424 | erot = 0.469440383344404 | epot = -15.3437301117495 | etot = -14.6175140352337 +829000 ekin = 0.256852201217284 | erot = 0.46178309210187 | epot = -15.336149328549 | etot = -14.6175140352299 +830000 ekin = 0.254151805817283 | erot = 0.451739467040903 | epot = -15.3234053080654 | etot = -14.6175140352073 +831000 ekin = 0.248558416434218 | erot = 0.439809632306185 | epot = -15.3058820839079 | etot = -14.6175140351675 +832000 ekin = 0.240085737091441 | erot = 0.426628719075599 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687973 | erot = 0.412924890623741 | epot = -15.2593226383575 | etot = -14.6175140350458 +834000 ekin = 0.215239082682017 | erot = 0.399472764055522 | epot = -15.2322258817081 | etot = -14.6175140349705 +835000 ekin = 0.199569787294727 | erot = 0.387045440519038 | epot = -15.2041292627042 | etot = -14.6175140348904 +836000 ekin = 0.182413100763729 | erot = 0.376368114580306 | epot = -15.1762952501535 | etot = -14.6175140348094 +837000 ekin = 0.164407483062571 | erot = 0.368075825930997 | epot = -15.149997343725 | etot = -14.6175140347315 +838000 ekin = 0.146268295773245 | erot = 0.362677435797452 | epot = -15.1264597662308 | etot = -14.6175140346601 +839000 ekin = 0.128757768426142 | erot = 0.360527421580312 | epot = -15.1067992246053 | etot = -14.6175140345989 +840000 ekin = 0.112649960717701 | erot = 0.36180661865639 | epot = -15.0919706139249 | etot = -14.6175140345508 +841000 ekin = 0.0986919456674289 | erot = 0.36651260392939 | epot = -15.0827185841154 | etot = -14.6175140345186 +842000 ekin = 0.0875630029231973 | erot = 0.374460003556307 | epot = -15.0795370409836 | etot = -14.6175140345041 +843000 ekin = 0.0798341847684568 | erot = 0.385290606533499 | epot = -15.0826388258105 | etot = -14.6175140345086 +844000 ekin = 0.0759310929906455 | erot = 0.398492769730518 | epot = -15.0919378972534 | etot = -14.6175140345322 +845000 ekin = 0.0761029610203614 | erot = 0.413429207169692 | epot = -15.1070462027642 | etot = -14.6175140345741 +846000 ekin = 0.0804010613291467 | erot = 0.429371869323724 | epot = -15.1272869652855 | etot = -14.6175140346326 +847000 ekin = 0.0886689809243283 | erot = 0.445542241999283 | epot = -15.151725257628 | etot = -14.6175140347044 +848000 ekin = 0.100546421460129 | erot = 0.46115503871289 | epot = -15.1792154949586 | etot = -14.6175140347856 +849000 ekin = 0.115486960011282 | erot = 0.475462945352927 | epot = -15.2084639402358 | etot = -14.6175140348716 +850000 ekin = 0.132788806696208 | erot = 0.487799837753942 | epot = -15.2381026794073 | etot = -14.6175140349572 +851000 ekin = 0.151636227786906 | erot = 0.497619785577632 | epot = -15.2667700484016 | etot = -14.6175140350371 +852000 ekin = 0.171148194576718 | erot = 0.504529242628412 | epot = -15.2931914723118 | etot = -14.6175140351066 +853000 ekin = 0.190430159396265 | erot = 0.50831015746196 | epot = -15.31625435202 | etot = -14.6175140351617 +854000 ekin = 0.208624756900111 | erot = 0.508932337651449 | epot = -15.3350711297509 | etot = -14.6175140351993 +855000 ekin = 0.224957674812678 | erot = 0.506554231539646 | epot = -15.3490259415702 | etot = -14.6175140352179 +856000 ekin = 0.238775816539412 | erot = 0.501512259960127 | epot = -15.3578021117162 | etot = -14.6175140352167 +857000 ekin = 0.249575992234284 | erot = 0.494299801981541 | epot = -15.3613898294126 | etot = -14.6175140351967 +858000 ekin = 0.257023502073991 | erot = 0.485537766821542 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285794 | erot = 0.475939247615297 | epot = -15.3544142040096 | etot = -14.6175140351085 +860000 ekin = 0.261408037072425 | erot = 0.466270984603931 | epot = -15.3451930567221 | etot = -14.6175140350458 +861000 ekin = 0.258554187538353 | erot = 0.457314264402295 | epot = -15.3333824869156 | etot = -14.6175140349749 +862000 ekin = 0.252744258033141 | erot = 0.449827506885222 | epot = -15.3200857998177 | etot = -14.6175140348993 +863000 ekin = 0.244459417796683 | erot = 0.444512141833012 | epot = -15.3064855944521 | etot = -14.6175140348224 +864000 ekin = 0.23429336884036 | erot = 0.441983030938511 | epot = -15.2937904345263 | etot = -14.6175140347475 +865000 ekin = 0.222924696624272 | erot = 0.442744308393629 | epot = -15.2831830396954 | etot = -14.6175140346775 +866000 ekin = 0.211086026109497 | erot = 0.447169652379628 | epot = -15.2757697131049 | etot = -14.6175140346158 +867000 ekin = 0.199530465893205 | erot = 0.455487658922675 | epot = -15.2725321593806 | etot = -14.6175140345647 +868000 ekin = 0.188996288427701 | erot = 0.467771811642206 | epot = -15.274282134597 | etot = -14.6175140345271 +869000 ekin = 0.180171161859839 | erot = 0.483934855625384 | epot = -15.2816200519904 | etot = -14.6175140345052 +870000 ekin = 0.173657413869083 | erot = 0.503727420428225 | epot = -15.2948988687979 | etot = -14.6175140345006 +871000 ekin = 0.169940429082826 | erot = 0.526741193130643 | epot = -15.3141956567281 | etot = -14.6175140345146 +872000 ekin = 0.169362274179231 | erot = 0.55241708894464 | epot = -15.3392933976713 | etot = -14.6175140345475 +873000 ekin = 0.172102391202432 | erot = 0.580058846013128 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.178167002902699 | erot = 0.608852557306752 | epot = -15.404533594876 | etot = -14.6175140346666 +875000 ekin = 0.187388233891608 | erot = 0.637892396629037 | epot = -15.4427946652693 | etot = -14.6175140347487 +876000 ekin = 0.199433181368205 | erot = 0.666212376944565 | epot = -15.4831595931543 | etot = -14.6175140348416 +877000 ekin = 0.213822249051452 | erot = 0.69282332523737 | epot = -15.5241596092296 | etot = -14.6175140349407 +878000 ekin = 0.229955728386783 | erot = 0.716754212644293 | epot = -15.5642239760726 | etot = -14.6175140350415 +879000 ekin = 0.247146104645698 | erot = 0.737095186134375 | epot = -15.6017553259191 | etot = -14.617514035139 +880000 ekin = 0.264653797002906 | erot = 0.753040153405454 | epot = -15.6352079856366 | etot = -14.6175140352283 +881000 ekin = 0.28172378426185 | erot = 0.763926241590771 | epot = -15.6631640611577 | etot = -14.617514035305 +882000 ekin = 0.297620641607227 | erot = 0.769267373447333 | epot = -15.6844020504203 | etot = -14.6175140353657 +883000 ekin = 0.311659967166543 | erot = 0.768779581882131 | epot = -15.6979535844564 | etot = -14.6175140354077 +884000 ekin = 0.323234773768197 | erot = 0.762396270683944 | epot = -15.7031450798816 | etot = -14.6175140354294 +885000 ekin = 0.331836099625417 | erot = 0.750272396067174 | epot = -15.6996225311231 | etot = -14.6175140354305 +886000 ekin = 0.337067751564103 | erot = 0.732777385265373 | epot = -15.6873591722411 | etot = -14.6175140354117 +887000 ekin = 0.338655649766336 | erot = 0.710477420749848 | epot = -15.6666471058904 | etot = -14.6175140353742 +888000 ekin = 0.336452632420875 | erot = 0.684108417155686 | epot = -15.6380750848969 | etot = -14.6175140353203 +889000 ekin = 0.330439768515621 | erot = 0.654541548239603 | epot = -15.602495352008 | etot = -14.6175140352528 +890000 ekin = 0.320725208484741 | erot = 0.62274352002662 | epot = -15.5609827636857 | etot = -14.6175140351743 +891000 ekin = 0.307541386208895 | erot = 0.589733936087021 | epot = -15.514789357384 | etot = -14.6175140350881 +892000 ekin = 0.291240998129636 | erot = 0.556542080397485 | epot = -15.465297113524 | etot = -14.6175140349969 +893000 ekin = 0.272291667891092 | erot = 0.524165278720341 | epot = -15.4139709815152 | etot = -14.6175140349038 +894000 ekin = 0.251268620703177 | erot = 0.493530718297282 | epot = -15.3623133738115 | etot = -14.6175140348111 +895000 ekin = 0.228844131843334 | erot = 0.465462234286213 | epot = -15.311820400851 | etot = -14.6175140347214 +896000 ekin = 0.205772103521623 | erot = 0.440653137306931 | epot = -15.263939275466 | etot = -14.6175140346374 +897000 ekin = 0.18286601780276 | erot = 0.419645693758162 | epot = -15.2200257461227 | etot = -14.6175140345617 +898000 ekin = 0.160968870008327 | erot = 0.40281742524286 | epot = -15.1813003297482 | etot = -14.617514034497 +899000 ekin = 0.140914625128286 | erot = 0.390374024162985 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337591 | erot = 0.382348451689304 | epot = -15.1233447554395 | etot = -14.6175140344126 +901000 ekin = 0.109345484385278 | erot = 0.378605737554559 | epot = -15.1054652563381 | etot = -14.6175140343982 +902000 ekin = 0.0990229789071406 | erot = 0.37885314016642 | epot = -15.0953901534788 | etot = -14.6175140344052 +903000 ekin = 0.0928360184568559 | erot = 0.382655585825979 | epot = -15.093005638717 | etot = -14.6175140344341 +904000 ekin = 0.0908801123885926 | erot = 0.389456554773827 | epot = -15.0978507016463 | etot = -14.6175140344838 +905000 ekin = 0.0930167096533132 | erot = 0.398604648850322 | epot = -15.1091353930552 | etot = -14.6175140345515 +906000 ekin = 0.0988880708470662 | erot = 0.409385812369458 | epot = -15.1257879178489 | etot = -14.6175140346324 +907000 ekin = 0.107954659148216 | erot = 0.421060528764254 | epot = -15.1465292226329 | etot = -14.6175140347204 +908000 ekin = 0.119550305155171 | erot = 0.432904367174519 | epot = -15.1699687071382 | etot = -14.6175140348085 +909000 ekin = 0.132947118365042 | erot = 0.444249232158093 | epot = -15.1947103854133 | etot = -14.6175140348902 +910000 ekin = 0.14742054333404 | erot = 0.45452187965619 | epot = -15.2194564579498 | etot = -14.6175140349596 +911000 ekin = 0.162305506309761 | erot = 0.463275978358842 | epot = -15.2430955196813 | etot = -14.6175140350127 +912000 ekin = 0.177037050913266 | erot = 0.470214361754283 | epot = -15.2647654477151 | etot = -14.6175140350476 +913000 ekin = 0.191172462463443 | erot = 0.475199092565798 | epot = -15.2838855900934 | etot = -14.6175140350642 +914000 ekin = 0.204395616840806 | erot = 0.478248345047313 | epot = -15.3001579969523 | etot = -14.6175140350642 +915000 ekin = 0.21650723869525 | erot = 0.479520616571472 | epot = -15.3135418903175 | etot = -14.6175140350508 +916000 ekin = 0.22740635239903 | erot = 0.479288139235308 | epot = -15.3242085266619 | etot = -14.6175140350276 +917000 ekin = 0.237068358847916 | erot = 0.477902392722287 | epot = -15.3324847865686 | etot = -14.6175140349984 +918000 ekin = 0.245524170398606 | erot = 0.475755244751368 | epot = -15.338793450117 | etot = -14.617514034967 +919000 ekin = 0.252843202023207 | erot = 0.473239468154926 | epot = -15.3435967051145 | etot = -14.6175140349364 +920000 ekin = 0.259121284814418 | erot = 0.470712244289352 | epot = -15.3473475640129 | etot = -14.6175140349091 +921000 ekin = 0.264473144075716 | erot = 0.468464808091652 | epot = -15.3504519870541 | etot = -14.6175140348868 +922000 ekin = 0.269028180853147 | erot = 0.466700668341421 | epot = -15.3532428840648 | etot = -14.6175140348703 +923000 ekin = 0.272927944744965 | erot = 0.465523908452019 | epot = -15.3559658880565 | etot = -14.6175140348596 +924000 ekin = 0.276323793828338 | erot = 0.464938026324942 | epot = -15.3587758550077 | etot = -14.6175140348544 +925000 ekin = 0.279373649322719 | erot = 0.464854721381143 | epot = -15.3617424055579 | etot = -14.6175140348541 +926000 ekin = 0.282237300897349 | erot = 0.465111106681717 | epot = -15.3648624424361 | etot = -14.6175140348571 +927000 ekin = 0.285070250341268 | erot = 0.465493135294266 | epot = -15.3680774204978 | etot = -14.6175140348623 +928000 ekin = 0.288016501944426 | erot = 0.465762600719312 | epot = -15.3712931375323 | etot = -14.6175140348686 +929000 ekin = 0.291201026098215 | erot = 0.465684740680354 | epot = -15.3743998016532 | etot = -14.6175140348747 +930000 ekin = 0.294722459179014 | erot = 0.465054261990702 | epot = -15.3772907560492 | etot = -14.6175140348795 +931000 ekin = 0.29864676401532 | erot = 0.463717248454336 | epot = -15.3798780473521 | etot = -14.6175140348824 +932000 ekin = 0.30300230463982 | erot = 0.461587311534142 | epot = -15.382103651057 | etot = -14.617514034883 +933000 ekin = 0.307776651095021 | erot = 0.458654945592281 | epot = -15.3839456315687 | etot = -14.6175140348814 +934000 ekin = 0.312915338272243 | erot = 0.454989722656041 | epot = -15.385419095806 | etot = -14.6175140348777 +935000 ekin = 0.318322768321537 | erot = 0.4507356255513 | epot = -15.3865724287453 | etot = -14.6175140348725 +936000 ekin = 0.323865441581232 | erot = 0.446100385695392 | epot = -15.3874798621431 | etot = -14.6175140348664 +937000 ekin = 0.329377658420751 | erot = 0.441340069470884 | epot = -15.3882317627517 | etot = -14.6175140348601 +938000 ekin = 0.334669609401342 | erot = 0.436740154638299 | epot = -15.3889237988938 | etot = -14.6175140348541 +939000 ekin = 0.339538182698431 | erot = 0.432595723627041 | epot = -15.3896479411745 | etot = -14.617514034849 +940000 ekin = 0.343779460434951 | erot = 0.429190561372456 | epot = -15.3904840566526 | etot = -14.6175140348452 +941000 ekin = 0.347202304173587 | erot = 0.426777065358565 | epot = -15.391493404375 | etot = -14.6175140348428 +942000 ekin = 0.349642062607373 | erot = 0.425558062624985 | epot = -15.3927141600744 | etot = -14.6175140348421 +943000 ekin = 0.350973206935267 | erot = 0.425671371650545 | epot = -15.3941586134289 | etot = -14.6175140348431 +944000 ekin = 0.351119786154239 | erot = 0.427178062458757 | epot = -15.3958118834587 | etot = -14.6175140348457 +945000 ekin = 0.350062816508182 | erot = 0.430055404932911 | epot = -15.397632256291 | etot = -14.6175140348499 +946000 ekin = 0.347844068536133 | erot = 0.434195447788936 | epot = -15.3995535511804 | etot = -14.6175140348553 +947000 ekin = 0.344566017440968 | erot = 0.439410327983271 | epot = -15.4014903802857 | etot = -14.6175140348614 +948000 ekin = 0.340388212506876 | erot = 0.445444378275944 | epot = -15.4033466256503 | etot = -14.6175140348675 +949000 ekin = 0.335520427168076 | erot = 0.451992965713332 | epot = -15.405027427754 | etot = -14.6175140348726 +950000 ekin = 0.330213181195925 | erot = 0.458727107974287 | epot = -15.4064543240458 | etot = -14.6175140348756 +951000 ekin = 0.324745816556271 | erot = 0.465321341195901 | epot = -15.4075811926278 | etot = -14.6175140348756 +952000 ekin = 0.319412679962131 | erot = 0.471482169175953 | epot = -15.4084088840101 | etot = -14.617514034872 +953000 ekin = 0.314508037100271 | erot = 0.476974139325801 | epot = -15.4089962112904 | etot = -14.6175140348643 +954000 ekin = 0.310309685024597 | erot = 0.481639431416524 | epot = -15.4094631512943 | etot = -14.6175140348532 +955000 ekin = 0.30706194776561 | erot = 0.485408201612597 | epot = -15.4099841842179 | etot = -14.6175140348397 +956000 ekin = 0.304958921289462 | erot = 0.488297803840355 | epot = -15.4107707599554 | etot = -14.6175140348255 +957000 ekin = 0.304129209169334 | erot = 0.490400499131601 | epot = -15.4120437431141 | etot = -14.6175140348131 +958000 ekin = 0.304623714620741 | erot = 0.491860923620763 | epot = -15.4139986730463 | etot = -14.6175140348048 +959000 ekin = 0.306408207892433 | erot = 0.492846142548468 | epot = -15.4167683852438 | etot = -14.6175140348029 +960000 ekin = 0.309362278814204 | erot = 0.493512316197963 | epot = -15.4203886298212 | etot = -14.617514034809 +961000 ekin = 0.313285873785893 | erot = 0.493972653387203 | epot = -15.4247725619971 | etot = -14.617514034824 +962000 ekin = 0.317913924785377 | erot = 0.494271324762721 | epot = -15.4296992843955 | etot = -14.6175140348474 +963000 ekin = 0.322938673954067 | erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776 +964000 ekin = 0.32803828153202 | erot = 0.494131108238476 | epot = -15.4396834246822 | etot = -14.6175140349118 +965000 ekin = 0.332909295684033 | erot = 0.493354750676285 | epot = -15.4437780813066 | etot = -14.6175140349462 +966000 ekin = 0.337299689763766 | erot = 0.491775167781745 | epot = -15.4465888925225 | etot = -14.617514034977 +967000 ekin = 0.341038574327655 | erot = 0.489107134739062 | epot = -15.4476597440666 | etot = -14.6175140349999 +968000 ekin = 0.344058508087222 | erot = 0.485082040987952 | epot = -15.4466545840868 | etot = -14.6175140350117 +969000 ekin = 0.346406687227151 | erot = 0.479487053291702 | epot = -15.4434077755292 | etot = -14.6175140350103 +970000 ekin = 0.348242259951282 | erot = 0.472199376074787 | epot = -15.4379556710213 | etot = -14.6175140349953 +971000 ekin = 0.349818577908804 | erot = 0.463211040207177 | epot = -15.4305436530837 | etot = -14.6175140349678 +972000 ekin = 0.351451221504524 | erot = 0.452641107453752 | epot = -15.4216063638891 | etot = -14.6175140349308 +973000 ekin = 0.3534748518418 | erot = 0.440734047140215 | epot = -15.4117229338706 | etot = -14.6175140348885 +974000 ekin = 0.356193968986606 | erot = 0.427844962322964 | epot = -15.4015529661554 | etot = -14.6175140348458 +975000 ekin = 0.359834072252968 | erot = 0.414413971021433 | epot = -15.3917620780819 | etot = -14.6175140348075 +976000 ekin = 0.364500158164541 | erot = 0.400933139115399 | epot = -15.3829473320578 | etot = -14.6175140347778 +977000 ekin = 0.370148756531594 | erot = 0.387909813696784 | epot = -15.3755726049881 | etot = -14.6175140347597 +978000 ekin = 0.376577842832112 | erot = 0.37583005908299 | epot = -15.3699219366697 | etot = -14.6175140347546 +979000 ekin = 0.383436289098897 | erot = 0.365125297246974 | epot = -15.3660756211082 | etot = -14.6175140347623 +980000 ekin = 0.390251542221838 | erot = 0.356144397459927 | epot = -15.3639099744635 | etot = -14.6175140347817 +981000 ekin = 0.396471539315499 | erot = 0.349132547198626 | epot = -15.3631181213241 | etot = -14.61751403481 +982000 ekin = 0.401514997591354 | erot = 0.344217435800631 | epot = -15.3632464682362 | etot = -14.6175140348443 +983000 ekin = 0.404823458769612 | erot = 0.341402706417366 | epot = -15.3637402000685 | etot = -14.6175140348815 +984000 ekin = 0.405908866684804 | erot = 0.34056832459917 | epot = -15.3639912262027 | etot = -14.6175140349188 +985000 ekin = 0.404391803059605 | erot = 0.341477444721989 | epot = -15.3633832827353 | etot = -14.6175140349537 +986000 ekin = 0.400027422799988 | erot = 0.343789434463081 | epot = -15.3613308922474 | etot = -14.6175140349843 +987000 ekin = 0.392718180743718 | erot = 0.347078806740141 | epot = -15.357311022493 | etot = -14.6175140350092 +988000 ekin = 0.382514239213264 | erot = 0.350859769148604 | epot = -15.3508880433891 | etot = -14.6175140350273 +989000 ekin = 0.36960372665304 | erot = 0.354615837190747 | epot = -15.3417335988814 | etot = -14.6175140350376 +990000 ekin = 0.354295674460603 | erot = 0.357833454089941 | epot = -15.3296431635899 | etot = -14.6175140350393 +991000 ekin = 0.336998529350877 | erot = 0.360037895319979 | epot = -15.3145504597026 | etot = -14.6175140350318 +992000 ekin = 0.318196763890073 | erot = 0.360829065192576 | epot = -15.296539864097 | etot = -14.6175140350143 +993000 ekin = 0.298427479538382 | erot = 0.359914303090994 | epot = -15.2758558176161 | etot = -14.6175140349867 +994000 ekin = 0.278258203579966 | erot = 0.357135170966681 | epot = -15.2529074094957 | etot = -14.6175140349491 +995000 ekin = 0.258266471895044 | erot = 0.352485480213702 | epot = -15.2282659870109 | etot = -14.6175140349022 +996000 ekin = 0.239021351636038 | erot = 0.346118523028621 | epot = -15.2026539095118 | etot = -14.6175140348471 +997000 ekin = 0.221066818081191 | erot = 0.338342492443265 | epot = -15.1769233453106 | etot = -14.6175140347861 +998000 ekin = 0.204906835818307 | erot = 0.329604233509113 | epot = -15.152025104049 | etot = -14.6175140347215 +999000 ekin = 0.190992053959209 | erot = 0.320462575794744 | epot = -15.1289686644103 | etot = -14.6175140346563 +1000000 ekin = 0.179708146665587 | erot = 0.311553394428757 | epot = -15.1087755756882 | etot = -14.6175140345938 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 28.9854 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29808.075 tau/day, 34500.086 timesteps/s +96.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.85571 | 9.8341 | 18.111 | 228.8 | 33.93 +Bond | 0.12393 | 0.38078 | 0.62324 | 32.7 | 1.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.795 | 3.6269 | 4.4228 | 30.4 | 12.51 +Output | 1.8e-05 | 2.575e-05 | 2.9e-05 | 0.0 | 0.00 +Modify | 0.24721 | 1.1083 | 1.9206 | 64.1 | 3.82 +Other | | 14.04 | | | 48.42 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:28 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index 2c09a4f99d..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.00995035259649284 | erot = 0.0381961780846485 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 -7000 ekin = 0.0483200640564843 | erot = 0.19256586251551 | epot = -14.8583999612756 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605998 | erot = 0.24441787013151 | epot = -14.9223631366883 | etot = -14.6175140347962 -9000 ekin = 0.0727907119671751 | erot = 0.299521949931843 | epot = -14.989826696789 | etot = -14.6175140348899 -10000 ekin = 0.0850022498875221 | erot = 0.356777997217908 | epot = -15.0592942820869 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.149406 on 1 procs for 10000 steps with 10 atoms - -Performance: 57828.835 tau/day, 66931.522 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11971 | 0.11971 | 0.11971 | 0.0 | 80.12 -Bond | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 3.43 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.91 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.018941 | 0.018941 | 0.018941 | 0.0 | 12.68 -Other | | 0.004268 | | | 2.86 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 45 -Ave neighs/atom = 4.5 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index a326248cdb..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.0099503525964896 | erot = 0.0381961780846438 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024861991 | erot = 0.0669935184860479 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356285965 | erot = 0.102878288094482 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591268 | erot = 0.145045420569809 | epot = -14.7994127665446 | etot = -14.6175140346156 -7000 ekin = 0.0483200640564584 | erot = 0.192565862515413 | epot = -14.8583999612755 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605635 | erot = 0.24441787013137 | epot = -14.9223631366881 | etot = -14.6175140347962 -9000 ekin = 0.072790711967127 | erot = 0.299521949931654 | epot = -14.9898266967887 | etot = -14.6175140348899 -10000 ekin = 0.0850022498874609 | erot = 0.356777997217666 | epot = -15.0592942820866 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.14583 on 4 procs for 10000 steps with 10 atoms - -Performance: 59247.054 tau/day, 68572.979 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0034175 | 0.055587 | 0.10059 | 17.9 | 38.12 -Bond | 0.00064635 | 0.002131 | 0.0035357 | 2.5 | 1.46 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014538 | 0.014932 | 0.015271 | 0.2 | 10.24 -Output | 5.7459e-05 | 5.7697e-05 | 5.7936e-05 | 0.0 | 0.04 -Modify | 0.0012829 | 0.0063873 | 0.011321 | 5.2 | 4.38 -Other | | 0.06674 | | | 45.76 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 74 -Ave neighs/atom = 7.4 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 index 6547def910..72872d431a 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 index 3d4393e09b..3850dfcedf 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -1,7 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 - +variable T equal 0.1 units lj dimension 3 @@ -30,19 +30,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000..e4478a8942 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000103 secs + read_data CPU = 0.00215 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 +2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 +3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 +4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 +5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 +6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 +7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 +8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 +9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 +10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 +11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 +12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 +13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 +14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 +15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 +16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 +17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 +18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 +19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 +20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 +21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 +22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 +23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 +24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 +25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 +26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 +27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 +28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 +29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 +30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 +31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 +32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 +33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 +34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 +35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 +36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 +37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 +38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 +39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 +40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 +41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 +42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 +43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 +44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 +45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 +46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 +47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 +48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 +49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 +50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 +51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 +52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 +53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 +54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 +55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 +56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 +57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 +58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 +59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 +60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 +61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 +62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 +63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 +64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 +65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 +66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 +67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 +68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 +69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 +70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 +71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 +72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 +73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 +74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 +75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 +76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 +77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 +78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 +79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 +80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 +81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 +82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 +83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 +84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 +85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 +86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 +87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 +88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 +89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 +90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 +91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 +92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 +93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 +94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 +95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 +96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 +97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 +98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 +99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 +100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 +101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 +102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 +103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 +104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 +105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 +106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 +107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 +108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 +109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 +110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 +111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 +112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 +113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 +114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 +115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 +116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 +117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 +118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 +119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 +120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 +121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 +122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 +123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 +124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 +125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 +126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 +127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 +128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816 +129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052 +130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849 +131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569 +132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112 +133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758 +134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296 +135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967 +136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575 +137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676 +138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537 +139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944 +140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272 +141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769 +142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389 +143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659 +144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973 +145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733 +146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191 +147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383 +148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875 +149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871 +150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512 +151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261 +152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309 +153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891 +154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038 +155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457 +156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109 +157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062 +158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497 +159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516 +160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939 +161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551 +162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965 +163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107 +164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406 +165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266 +166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378 +167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853 +168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234 +169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245 +170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011 +171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402 +172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576 +173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903 +174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542 +175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373 +176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619 +177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249 +178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301 +179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534 +180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224 +181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324 +182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505 +183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892 +184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228 +185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775 +186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346 +187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748 +188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631 +189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363 +190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831 +191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379 +192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533 +193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494 +194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433 +195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794 +196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265 +197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795 +198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839 +199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349 +200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919 +201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504 +202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446 +203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837 +204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206 +205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933 +206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341 +207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451 +208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609 +209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782 +210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713 +211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628 +212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117 +213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696 +214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188 +215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385 +216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414 +217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725 +218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462 +219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706 +220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086 +221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669 +222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683 +223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203 +224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191 +225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813 +226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397 +227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488 +228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377 +229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449 +230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498 +231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424 +232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901 +233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002 +234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133 +235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228 +236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091 +237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608 +238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105 +239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602 +240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877 +241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933 +242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868 +243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481 +244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031 +245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495 +246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664 +247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148 +248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585 +249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882 +250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578 +251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374 +252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019 +253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176 +254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647 +255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301 +256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657 +257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656 +258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327 +259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124 +260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029 +261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223 +262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282 +263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451 +264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605 +265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618 +266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584 +267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971 +268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246 +269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258 +270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547 +271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079 +272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585 +273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679 +274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105 +275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392 +276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176 +277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292 +278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694 +279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192 +280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799 +281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979 +282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919 +283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704 +284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482 +285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771 +286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244 +287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031 +288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132 +289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044 +290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685 +291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821 +292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104 +293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824 +294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241 +295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076 +296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254 +297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341 +298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076 +299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507 +300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805 +301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647 +302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798 +303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046 +304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074 +305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424 +306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024 +307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482 +308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334 +309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552 +310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054 +311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842 +312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392 +313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829 +314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698 +315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856 +316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787 +317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263 +318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076 +319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708 +320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738 +321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833 +322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352 +323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007 +324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744 +325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106 +326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825 +327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141 +328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752 +329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865 +330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218 +331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883 +332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443 +333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745 +334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055 +335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864 +336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216 +337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884 +338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284 +339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903 +340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887 +341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945 +342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671 +343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519 +344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387 +345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341 +346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514 +347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737 +348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483 +349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458 +350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271 +351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778 +352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128 +353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736 +354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001 +355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044 +356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302 +357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045 +358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881 +359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896 +360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286 +361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493 +362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599 +363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635 +364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582 +365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466 +366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081 +367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867 +368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588 +369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264 +370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304 +371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883 +372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604 +373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297 +374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657 +375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389 +376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767 +377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076 +378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117 +379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182 +380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984 +381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825 +382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542 +383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294 +384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347 +385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352 +386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153 +387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187 +388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927 +389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109 +390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745 +391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675 +392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642 +393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149 +394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807 +395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311 +396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464 +397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442 +398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232 +399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792 +400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845 +401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443 +402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053 +403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911 +404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385 +405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298 +406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515 +407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464 +408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073 +409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724 +410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146 +411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515 +412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408 +413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618 +414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576 +415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683 +416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382 +417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158 +418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002 +419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883 +420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399 +421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193 +422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146 +423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621 +424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196 +425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811 +426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943 +427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686 +428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067 +429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654 +430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079 +431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422 +432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019 +433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927 +434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889 +435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176 +436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849 +437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699 +438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228 +439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904 +440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507 +441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764 +442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612 +443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904 +444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446 +445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018 +446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053 +447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776 +448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122 +449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239 +450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325 +451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403 +452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732 +453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858 +454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699 +455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511 +456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202 +457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662 +458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987 +459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531 +460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651 +461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697 +462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317 +463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631 +464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901 +465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275 +466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727 +467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098 +468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565 +469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185 +470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017 +471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494 +472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193 +473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862 +474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147 +475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963 +476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213 +477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845 +478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536 +479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179 +480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449 +481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022 +482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959 +483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307 +484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748 +485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321 +486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594 +487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497 +488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648 +489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038 +490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526 +491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814 +492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538 +493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858 +494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381 +495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574 +496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821 +497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542 +498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682 +499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867 +500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746 +501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292 +502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317 +503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928 +504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625 +505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777 +506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141 +507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917 +508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958 +509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986 +510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631 +511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713 +512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403 +513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909 +514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743 +515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914 +516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506 +517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046 +518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931 +519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129 +520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885 +521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744 +522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848 +523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146 +524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577 +525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568 +526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941 +527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421 +528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162 +529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038 +530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168 +531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595 +532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839 +533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045 +534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513 +535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895 +536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646 +537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057 +538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853 +539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579 +540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632 +541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085 +542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324 +543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792 +544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337 +545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967 +546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911 +547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131 +548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002 +549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778 +550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988 +551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353 +552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202 +553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764 +554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548 +555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129 +556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016 +557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827 +558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199 +559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768 +560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047 +561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491 +562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687 +563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227 +564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777 +565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374 +566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835 +567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708 +568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787 +569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898 +570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259 +571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583 +572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849 +573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545 +574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965 +575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088 +576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229 +577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951 +578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454 +579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905 +580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613 +581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677 +582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436 +583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243 +584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298 +585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288 +586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285 +587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569 +588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167 +589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963 +590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106 +591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168 +592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229 +593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087 +594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993 +595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917 +596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878 +597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757 +598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954 +599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176 +600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918 +601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243 +602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535 +603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083 +604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434 +605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845 +606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012 +607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598 +608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633 +609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518 +610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594 +611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661 +612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458 +613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396 +614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394 +615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709 +616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236 +617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412 +618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293 +619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295 +620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452 +621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125 +622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018 +623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043 +624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052 +625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633 +626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186 +627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654 +628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335 +629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175 +630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491 +631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955 +632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465 +633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761 +634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348 +635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673 +636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296 +637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461 +638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402 +639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952 +640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862 +641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781 +642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501 +643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886 +644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204 +645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228 +646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333 +647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502 +648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501 +649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644 +650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651 +651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176 +652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419 +653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718 +654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341 +655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586 +656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008 +657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069 +658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071 +659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823 +660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644 +661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134 +662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744 +663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743 +664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047 +665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409 +666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525 +667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051 +668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121 +669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255 +670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259 +671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062 +672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536 +673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634 +674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383 +675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557 +676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706 +677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638 +678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297 +679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347 +680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276 +681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642 +682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485 +683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413 +684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364 +685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491 +686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979 +687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718 +688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962 +689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651 +690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353 +691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677 +692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279 +693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759 +694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351 +695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405 +696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909 +697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758 +698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237 +699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184 +700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711 +701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604 +702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215 +703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493 +704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335 +705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161 +706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087 +707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016 +708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744 +709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704 +710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481 +711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822 +712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217 +713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631 +714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969 +715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622 +716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147 +717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557 +718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811 +719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468 +720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078 +721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552 +722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009 +723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678 +724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069 +725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542 +726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268 +727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713 +728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584 +729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039 +730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731 +731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109 +732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187 +733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704 +734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596 +735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647 +736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242 +737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201 +738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816 +739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861 +740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506 +741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099 +742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856 +743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528 +744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458 +745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276 +746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338 +747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365 +748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133 +749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855 +750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082 +751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039 +752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265 +753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295 +754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483 +755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214 +756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649 +757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147 +758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758 +759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072 +760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412 +761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027 +762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515 +763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069 +764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178 +765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616 +766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015 +767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843 +768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818 +769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154 +770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468 +771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921 +772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138 +773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812 +774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202 +775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637 +776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776 +777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336 +778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018 +779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066 +780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127 +781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567 +782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565 +783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661 +784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836 +785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025 +786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773 +787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008 +788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194 +789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599 +790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924 +791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602 +792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919 +793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852 +794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833 +795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337 +796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461 +797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995 +798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044 +799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702 +800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269 +801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671 +802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746 +803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145 +804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591 +805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255 +806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953 +807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511 +808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319 +809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074 +810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014 +811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917 +812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238 +813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989 +814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158 +815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694 +816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528 +817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249 +818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654 +819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143 +820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568 +821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073 +822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408 +823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036 +824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386 +825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546 +826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454 +827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839 +828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786 +829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452 +830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842 +831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531 +832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302 +833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734 +834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602 +835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001 +836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306 +837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158 +838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446 +839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596 +840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403 +841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743 +842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624 +843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554 +844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741 +845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555 +846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113 +847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895 +848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768 +849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939 +850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628 +851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335 +852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171 +853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653 +854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394 +855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456 +856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332 +857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115 +858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193 +859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149 +860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749 +861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121 +862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626 +863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113 +864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186 +865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056 +866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294 +867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128 +868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768 +869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473 +870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632 +871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696 +872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753 +873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094 +874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225 +875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504 +876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581 +877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268 +878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756 +879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485 +880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428 +881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013 +882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239 +883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487 +884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858 +885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668 +886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532 +887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554 +888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032 +889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299 +890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221 +891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263 +892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661 +893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843 +894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626 +895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482 +896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724 +897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054 +898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234 +899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809 +900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003 +901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397 +902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118 +903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853 +904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589 +905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228 +906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074 +907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144 +908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762 +909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751 +910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507 +911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245 +912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774 +913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011 +914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857 +915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792 +916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877 +917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004 +918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891 +919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085 +920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052 +921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859 +922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243 +923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806 +924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768 +925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809 +926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131 +927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365 +928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117 +929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248 +930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252 +931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879 +932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423 +933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901 +934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587 +935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315 +936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716 +937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041 +938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703 +939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486 +940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616 +941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633 +942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252 +943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269 +944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844 +945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561 +946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314 +947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245 +948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972 +949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624 +950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908 +951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236 +952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393 +953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027 +954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947 +955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783 +956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115 +957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393 +958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114 +959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369 +960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995 +961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593 +962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501 +963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383 +964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563 +965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452 +966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633 +967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157 +968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132 +969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669 +970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056 +971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087 +972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409 +973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143 +974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973 +975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992 +976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719 +977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497 +978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086 +979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865 +980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897 +981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803 +982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687 +983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898 +984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885 +985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065 +986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408 +987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322 +988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953 +989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508 +990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173 +991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324 +992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393 +993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382 +994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371 +995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602 +996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233 +997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471 +998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382 +999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756 +1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208 + 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -3.0654283e-05 +Loop time of 43.6978 on 1 procs for 1000000 steps with 16 atoms + +Performance: 19772.150 tau/day, 22884.433 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.769 | 32.769 | 32.769 | 0.0 | 74.99 +Bond | 0.93071 | 0.93071 | 0.93071 | 0.0 | 2.13 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.45 +Output | 1e-05 | 1e-05 | 1e-05 | 0.0 | 0.00 +Modify | 9.4507 | 9.4507 | 9.4507 | 0.0 | 21.63 +Other | | 0.3515 | | | 0.80 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 7.25 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:43 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000..8989bce5ef --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000162 secs + read_data CPU = 0.002971 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 +2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 +3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 +4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 +5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 +6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 +7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 +8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 +9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 +10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 +11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 +12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 +13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 +14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 +15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 +16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 +17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 +18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 +19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 +20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 +21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 +22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 +23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 +24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 +25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 +26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 +27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 +28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 +29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 +30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 +31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 +32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 +33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 +34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 +35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 +36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 +37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 +38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 +39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 +40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 +41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 +42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 +43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 +44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 +45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 +46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 +47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 +48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 +49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 +50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 +51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 +52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 +53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 +54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 +55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 +56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 +57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 +58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 +59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 +60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 +61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 +62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 +63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 +64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 +65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 +66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 +67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 +68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 +69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 +70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 +71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 +72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 +73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 +74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 +75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 +76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 +77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 +78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 +79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 +80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 +81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 +82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 +83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 +84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 +85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 +86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 +87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 +88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 +89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 +90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 +91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 +92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 +93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 +94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 +95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 +96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 +97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 +98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 +99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 +100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 +101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 +102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 +103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 +104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 +105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 +106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 +107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 +108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 +109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 +110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 +111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 +112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 +113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 +114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 +115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 +116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 +117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 +118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 +119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 +120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 +121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 +122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 +123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 +124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 +125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 +126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 +127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 +128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 +129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 +130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 +131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 +132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 +133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 +134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 +135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 +136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 +137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 +138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 +139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 +140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 +141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 +142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 +143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 +144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 +145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 +146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 +147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 +148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 +149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 +150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 +151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 +152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 +153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 +154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 +155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 +156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 +157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 +158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 +159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 +160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 +161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 +162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 +163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 +164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 +165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 +166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 +167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 +168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 +169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 +170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 +171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 +172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 +173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 +174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 +175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 +176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 +177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 +178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 +179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 +180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 +181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 +182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 +183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 +184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 +185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 +186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 +187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 +188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 +189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 +190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 +191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 +192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 +193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 +194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 +195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 +196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 +197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 +198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 +199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 +200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 +201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 +202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 +203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 +204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 +205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 +206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 +207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 +208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 +209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 +210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 +211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 +212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 +213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 +214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 +215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 +216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 +217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 +218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 +219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 +220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 +221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 +222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 +223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 +224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 +225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 +226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 +227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 +228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 +229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 +230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 +231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 +232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 +233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 +234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 +235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 +236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 +237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 +238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 +239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 +240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 +241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 +242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 +243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 +244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 +245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 +246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 +247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 +248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 +249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 +250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 +251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 +252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 +253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 +254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 +255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 +256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 +257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 +258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 +259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 +260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 +261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 +262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 +263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 +264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 +265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 +266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 +267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 +268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 +269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 +270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 +271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 +272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 +273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 +274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 +275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 +276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 +277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 +278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 +279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 +280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 +281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 +282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 +283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 +284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 +285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 +286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 +287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 +288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 +289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 +290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 +291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 +292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 +293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 +294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 +295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 +296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 +297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 +298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 +299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 +300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 +301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 +302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 +303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 +304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 +305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 +306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 +307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 +308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 +309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 +310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 +311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 +312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 +313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 +314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 +315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 +316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 +317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 +318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 +319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 +320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 +321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 +322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 +323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 +324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 +325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 +326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 +327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 +328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 +329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 +330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 +331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 +332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 +333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 +334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 +335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 +336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 +337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 +338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 +339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 +340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 +341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 +342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 +343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 +344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 +345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 +346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 +347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 +348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 +349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 +350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 +351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 +352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 +353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 +354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 +355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 +356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 +357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 +358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 +359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 +360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 +361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 +362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 +363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 +364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 +365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 +366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 +367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 +368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 +369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 +370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 +371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 +372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 +373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 +374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 +375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 +376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 +377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 +378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 +379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 +380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 +381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 +382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 +383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 +384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 +385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 +386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 +387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 +388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 +389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 +390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 +391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 +392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 +393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 +394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 +395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 +396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 +397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 +398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 +399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 +400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 +401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 +402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 +403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 +404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 +405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 +406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 +407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 +408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 +409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 +410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 +411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 +412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 +413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 +414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 +415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 +416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 +417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 +418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 +419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 +420000 ekin = 1.80871194953159 | erot = 1.84151089264678 | epot = -21.8596865313185 | etot = -18.2094636891401 +421000 ekin = 1.25971024821532 | erot = 1.84154088985399 | epot = -21.8144945739243 | etot = -18.713243435855 +422000 ekin = 1.38801644153196 | erot = 2.76287955544763 | epot = -21.9448046693442 | etot = -17.7939086723646 +423000 ekin = 1.61378102360038 | erot = 3.08643589903684 | epot = -21.9876910184367 | etot = -17.2874740957995 +424000 ekin = 2.38187559636676 | erot = 2.03497345340564 | epot = -22.0529622043822 | etot = -17.6361131546098 +425000 ekin = 2.30172600419957 | erot = 2.56124787306544 | epot = -22.0909144547264 | etot = -17.2279405774613 +426000 ekin = 2.08135734353848 | erot = 3.11029155110106 | epot = -22.0318884881515 | etot = -16.8402395935119 +427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408584 | etot = -17.3325024961935 +428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967214 +429000 ekin = 1.64634843235491 | erot = 2.54977814749917 | epot = -21.8505053104909 | etot = -17.6543787306368 +430000 ekin = 2.66566369380165 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 +431000 ekin = 2.77262842672213 | erot = 1.57008239418362 | epot = -21.8682859290024 | etot = -17.5255751080967 +432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032472 +433000 ekin = 1.99645419170627 | erot = 2.46386731011038 | epot = -21.9426115259012 | etot = -17.4822900240846 +434000 ekin = 3.03855037499723 | erot = 2.70114732868002 | epot = -22.0521183162706 | etot = -16.3124206125934 +435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 +436000 ekin = 2.9919519436941 | erot = 2.00780906096746 | epot = -22.1944569501235 | etot = -17.194695945462 +437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498 +438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394 +439000 ekin = 2.43548109922482 | erot = 2.69725667220989 | epot = -22.15552566419 | etot = -17.0227878927552 +440000 ekin = 2.2623759777343 | erot = 3.0053291392984 | epot = -22.1911581748161 | etot = -16.9234530577834 +441000 ekin = 2.91169601545459 | erot = 2.87109172357543 | epot = -22.3349024428918 | etot = -16.5521147038618 +442000 ekin = 2.09099397022228 | erot = 1.73520313922453 | epot = -22.4051258365299 | etot = -18.5789287270831 +443000 ekin = 1.89190436364779 | erot = 2.00338805773041 | epot = -22.4571595679749 | etot = -18.5618671465967 +444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 +445000 ekin = 2.10794043544074 | erot = 2.27849500108989 | epot = -22.5289113655649 | etot = -18.1424759290343 +446000 ekin = 2.43249129570082 | erot = 2.85798785841701 | epot = -22.5578450371516 | etot = -17.2673658830337 +447000 ekin = 2.18427449291498 | erot = 2.99487058702881 | epot = -22.633209665243 | etot = -17.4540645852992 +448000 ekin = 2.33125251154888 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 +449000 ekin = 2.34830834177129 | erot = 2.93433423081578 | epot = -22.6524261630772 | etot = -17.3697835904901 +450000 ekin = 1.83059864091627 | erot = 1.69583085832556 | epot = -22.5959718193007 | etot = -19.0695423200588 +451000 ekin = 1.97008420530444 | erot = 1.93005789483906 | epot = -22.6042016377466 | etot = -18.7040595376031 +452000 ekin = 1.36031716300771 | erot = 1.88416646481667 | epot = -22.5654500281941 | etot = -19.3209664003698 +453000 ekin = 2.08394677326601 | erot = 2.55637003071468 | epot = -22.3996731437447 | etot = -17.759356339764 +454000 ekin = 1.46122132979162 | erot = 2.1932504558799 | epot = -22.2559783518549 | etot = -18.6015065661834 +455000 ekin = 1.66159562683808 | erot = 2.72214658377912 | epot = -22.1100881227337 | etot = -17.7263459121165 +456000 ekin = 2.35139002285135 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 +457000 ekin = 2.02337666353787 | erot = 2.36288174917835 | epot = -21.9870419865869 | etot = -17.6007835738707 +458000 ekin = 1.74388716034853 | erot = 2.25704341258625 | epot = -22.0124765184275 | etot = -18.0115459454927 +459000 ekin = 2.51302694941202 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 +460000 ekin = 2.20235980851235 | erot = 2.00073208070752 | epot = -22.0624281815267 | etot = -17.8593362923069 +461000 ekin = 2.27697813860512 | erot = 2.92153186175593 | epot = -22.0043780203814 | etot = -16.8058680200203 +462000 ekin = 2.61751250591993 | erot = 1.79446367088042 | epot = -22.034566251344 | etot = -17.6225900745436 +463000 ekin = 2.59076396942114 | erot = 3.29959067151568 | epot = -21.9680597931617 | etot = -16.0777051522249 +464000 ekin = 2.18897688760924 | erot = 2.37342380725927 | epot = -21.9014176363544 | etot = -17.3390169414859 +465000 ekin = 2.55336811292171 | erot = 3.60208553232432 | epot = -21.8218243406516 | etot = -15.6663706954055 +466000 ekin = 1.98087073364117 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 +467000 ekin = 1.63963444033068 | erot = 2.61720118783829 | epot = -21.9072568806945 | etot = -17.6504212525255 +468000 ekin = 1.11353612829142 | erot = 3.36362638075105 | epot = -21.9675488944805 | etot = -17.490386385438 +469000 ekin = 1.72228182007047 | erot = 2.77659856111655 | epot = -21.9967286251288 | etot = -17.4978482439417 +470000 ekin = 1.86957223270987 | erot = 2.88200736733016 | epot = -22.0532435258199 | etot = -17.3016639257798 +471000 ekin = 2.73889257490363 | erot = 2.33805868565127 | epot = -22.1018048913227 | etot = -17.0248536307678 +472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 +473000 ekin = 2.2834012228809 | erot = 2.08779065134065 | epot = -22.2062566289287 | etot = -17.8350647547071 +474000 ekin = 2.23753393343421 | erot = 2.18021358366907 | epot = -22.2186470965394 | etot = -17.8008995794361 +475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 +476000 ekin = 2.21750839437398 | erot = 1.76993465858266 | epot = -22.1228407781581 | etot = -18.1353977252014 +477000 ekin = 2.49639604606981 | erot = 2.38997154938614 | epot = -22.0914213950017 | etot = -17.2050537995458 +478000 ekin = 1.92476411077776 | erot = 2.05068061613981 | epot = -22.1165013146126 | etot = -18.141056587695 +479000 ekin = 2.27814065534966 | erot = 3.09902158675158 | epot = -22.1039609371193 | etot = -16.726798695018 +480000 ekin = 1.67684718675217 | erot = 2.75298455656157 | epot = -22.107572084908 | etot = -17.6777403415942 +481000 ekin = 1.82004035403442 | erot = 2.94243611851488 | epot = -22.0570042571709 | etot = -17.2945277846216 +482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 +483000 ekin = 1.49597937205778 | erot = 1.99748154603235 | epot = -21.9846691787552 | etot = -18.4912082606651 +484000 ekin = 1.84801031899852 | erot = 2.3383930614213 | epot = -22.057622803598 | etot = -17.8712194231781 +485000 ekin = 1.63994449952444 | erot = 2.49474020960602 | epot = -22.0873319631203 | etot = -17.9526472539898 +486000 ekin = 1.86878710017944 | erot = 2.15121977781065 | epot = -22.0738722433192 | etot = -18.0538653653291 +487000 ekin = 2.36575535267025 | erot = 3.10125401276719 | epot = -22.1449283981519 | etot = -16.6779190327145 +488000 ekin = 2.28442246943194 | erot = 3.25683393002513 | epot = -22.0988506325681 | etot = -16.557594233111 +489000 ekin = 2.42271484675 | erot = 2.54542145912102 | epot = -22.0089541135478 | etot = -17.0408178076768 +490000 ekin = 2.15700463004959 | erot = 3.54046810332719 | epot = -21.9046622319151 | etot = -16.2071894985383 +491000 ekin = 2.21877065503535 | erot = 2.48745097433189 | epot = -21.7908019627883 | etot = -17.084580333421 +492000 ekin = 2.42517437413502 | erot = 2.76311171529555 | epot = -21.7601749752715 | etot = -16.5718888858409 +493000 ekin = 1.78704503482097 | erot = 2.27560531894265 | epot = -21.8193757259442 | etot = -17.7567253721806 +494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129358 +495000 ekin = 2.13526814465422 | erot = 2.49327519100043 | epot = -21.9512664264056 | etot = -17.322723090751 +496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066748 | etot = -17.3324905422363 +497000 ekin = 2.5138400992253 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 +498000 ekin = 2.15599563393455 | erot = 1.7954584756616 | epot = -21.8684844569259 | etot = -17.9170303473298 +499000 ekin = 3.01748439271979 | erot = 1.75754764004202 | epot = -21.8933218662966 | etot = -17.1182898335348 +500000 ekin = 2.75260982901106 | erot = 2.51842805388796 | epot = -21.8943946135574 | etot = -16.6233567306584 +501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065 +502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912 +503000 ekin = 1.79321931974651 | erot = 2.94204976962205 | epot = -21.4684952360274 | etot = -16.7332261466588 +504000 ekin = 1.67757593959819 | erot = 3.03667519772553 | epot = -21.3740498051044 | etot = -16.6597986677806 +505000 ekin = 2.71879314198246 | erot = 2.13553052885653 | epot = -21.3748517524097 | etot = -16.5205280815707 +506000 ekin = 2.26416011641767 | erot = 2.0398390357387 | epot = -21.3744734731022 | etot = -17.0704743209458 +507000 ekin = 3.1361217829786 | erot = 2.43598082432092 | epot = -21.4637546760327 | etot = -15.8916520687332 +508000 ekin = 2.50986106907072 | erot = 2.54739392181407 | epot = -21.6231060681634 | etot = -16.5658510772786 +509000 ekin = 2.11468804004737 | erot = 2.82565642150503 | epot = -21.7737120459513 | etot = -16.8333675843989 +510000 ekin = 2.15001055304937 | erot = 1.42727017491937 | epot = -21.8417870574445 | etot = -18.2645063294758 +511000 ekin = 2.52545394756595 | erot = 2.75161712587392 | epot = -21.9086876613652 | etot = -16.6316165879253 +512000 ekin = 2.30866784309731 | erot = 2.74554976662385 | epot = -21.9096028664776 | etot = -16.8553852567564 +513000 ekin = 2.48902345599678 | erot = 2.14823762928075 | epot = -21.8729373600799 | etot = -17.2356762748023 +514000 ekin = 2.80071109914887 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 +515000 ekin = 2.54951114466539 | erot = 1.81830545608794 | epot = -22.1182236024141 | etot = -17.7504070016608 +516000 ekin = 2.82429114749713 | erot = 2.22223190254033 | epot = -22.2027443448738 | etot = -17.1562212948364 +517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163811 +518000 ekin = 2.19098614618396 | erot = 2.7523349010516 | epot = -22.2209877154936 | etot = -17.2776666682581 +519000 ekin = 2.24036502705842 | erot = 2.22532553600967 | epot = -22.3180679614818 | etot = -17.8523773984137 +520000 ekin = 1.89058003919379 | erot = 2.20041260684313 | epot = -22.4024099853452 | etot = -18.3114173393082 +521000 ekin = 2.59235690452872 | erot = 1.87867658572832 | epot = -22.562076955749 | etot = -18.0910434654919 +522000 ekin = 3.47612340255834 | erot = 1.7709131526267 | epot = -22.6560013672146 | etot = -17.4089648120295 +523000 ekin = 2.8697331156896 | erot = 2.45931135481363 | epot = -22.7015468187877 | etot = -17.3725023482845 +524000 ekin = 2.43256318748704 | erot = 2.35726786724124 | epot = -22.6382055947878 | etot = -17.8483745400596 +525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927226 | etot = -18.3382606348432 +526000 ekin = 1.68941966580457 | erot = 1.5638733848976 | epot = -22.5489288531345 | etot = -19.2956358024323 +527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463171 +528000 ekin = 2.66412422381676 | erot = 2.81704928468163 | epot = -22.4249217233809 | etot = -16.9437482148825 +529000 ekin = 2.68379060052796 | erot = 3.01205280488721 | epot = -22.4295574265689 | etot = -16.7337140211537 +530000 ekin = 2.58073227215729 | erot = 2.12870295195894 | epot = -22.2883086480464 | etot = -17.5788734239302 +531000 ekin = 2.96770457160389 | erot = 2.35391742452841 | epot = -22.1856711738739 | etot = -16.8640491777416 +532000 ekin = 2.56038964370913 | erot = 2.30878740571672 | epot = -22.1997799918585 | etot = -17.3306029424327 +533000 ekin = 2.47143825522096 | erot = 2.96338918263318 | epot = -22.2065233272061 | etot = -16.7716958893519 +534000 ekin = 2.10112886915673 | erot = 2.06170735341251 | epot = -22.2366529232829 | etot = -18.0738167007137 +535000 ekin = 3.76894732289841 | erot = 2.64646203076619 | epot = -22.2276744548843 | etot = -15.8122651012197 +536000 ekin = 2.7696162230836 | erot = 1.95805234771211 | epot = -22.1654529173378 | etot = -17.4377843465421 +537000 ekin = 2.84154244437419 | erot = 2.62704512023094 | epot = -22.0849688339382 | etot = -16.6163812693331 +538000 ekin = 2.68442563578381 | erot = 2.11441739965432 | epot = -22.0125688846837 | etot = -17.2137258492456 +539000 ekin = 2.71421145807769 | erot = 2.40915133591281 | epot = -22.1313332530722 | etot = -17.0079704590817 +540000 ekin = 2.43518407250594 | erot = 2.49363815768251 | epot = -22.2749632551308 | etot = -17.3461410249423 +541000 ekin = 3.40444579850308 | erot = 2.79359613706622 | epot = -22.3466180642397 | etot = -16.1485761286704 +542000 ekin = 2.43275262454037 | erot = 2.8926712949891 | epot = -22.3556133688796 | etot = -17.0301894493501 +543000 ekin = 2.33375802900842 | erot = 2.87822266703542 | epot = -22.354503031092 | etot = -17.1425223350481 +544000 ekin = 2.20372430185484 | erot = 1.45976141003991 | epot = -22.3227611685585 | etot = -18.6592754566638 +545000 ekin = 2.44172510086271 | erot = 2.14426798374485 | epot = -22.3064237448696 | etot = -17.720430660262 +546000 ekin = 1.97339115566054 | erot = 2.22847557914697 | epot = -22.2636677476263 | etot = -18.0618010128188 +547000 ekin = 2.54002001617723 | erot = 1.88945501268906 | epot = -22.2158143598027 | etot = -17.7863393309365 +548000 ekin = 1.68526456618955 | erot = 1.65049155866197 | epot = -22.1214578510425 | etot = -18.785701726191 +549000 ekin = 1.87014690614356 | erot = 2.68376307045224 | epot = -22.3040985050477 | etot = -17.7501885284519 +550000 ekin = 1.81229877740871 | erot = 1.59166644509217 | epot = -22.4560870327802 | etot = -19.0521218102793 +551000 ekin = 2.18773128797504 | erot = 2.27087388044657 | epot = -22.5158361799812 | etot = -18.0572310115596 +552000 ekin = 2.05249497087455 | erot = 2.50761265901319 | epot = -22.5719393540102 | etot = -18.0118317241225 +553000 ekin = 2.95454924363313 | erot = 2.14558063826841 | epot = -22.6616695566088 | etot = -17.5615396747072 +554000 ekin = 2.82907288726943 | erot = 1.93583607418193 | epot = -22.8114472173086 | etot = -18.0465382558572 +555000 ekin = 2.39144194814065 | erot = 2.2690346714923 | epot = -22.8607776699892 | etot = -18.2003010503562 +556000 ekin = 2.29377130416531 | erot = 2.58082229477443 | epot = -22.9123559572369 | etot = -18.0377623582971 +557000 ekin = 2.83942594504113 | erot = 1.46630323732685 | epot = -22.9955247836668 | etot = -18.6897956012988 +558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374553 | etot = -18.2652786241168 +559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783111 | etot = -17.4216013379492 +560000 ekin = 3.06575014862304 | erot = 2.3240772361437 | epot = -23.058452120381 | etot = -17.6686247356143 +561000 ekin = 2.86678914129224 | erot = 2.08494050984238 | epot = -22.9757329649367 | etot = -18.0240033138021 +562000 ekin = 3.27279507804287 | erot = 2.51484206553918 | epot = -22.8763400547029 | etot = -17.0887029111208 +563000 ekin = 2.66038070150058 | erot = 1.64116530766161 | epot = -22.8496252506975 | etot = -18.5480792415353 +564000 ekin = 2.80463843262516 | erot = 2.5266606313835 | epot = -22.8040898690867 | etot = -17.4727908050781 +565000 ekin = 2.64623234011006 | erot = 2.04560086917498 | epot = -22.7528472206811 | etot = -18.061014011396 +566000 ekin = 2.31861442156789 | erot = 2.17941765713979 | epot = -22.7559143900141 | etot = -18.2578823113064 +567000 ekin = 1.93226018038665 | erot = 2.82020539323088 | epot = -22.7113049006743 | etot = -17.9588393270567 +568000 ekin = 2.20139908423163 | erot = 2.2173471641442 | epot = -22.7309883250972 | etot = -18.3122420767214 +569000 ekin = 2.47190977966691 | erot = 2.65968832242268 | epot = -22.6724326928842 | etot = -17.5408345907946 +570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 +571000 ekin = 2.89014026085716 | erot = 2.95617526869999 | epot = -22.6585089246084 | etot = -16.8121933950513 +572000 ekin = 1.93596118948626 | erot = 3.77290573984751 | epot = -22.617986049283 | etot = -16.9091191199493 +573000 ekin = 2.4045463471171 | erot = 2.31316721466246 | epot = -22.5941857447927 | etot = -17.8764721830131 +574000 ekin = 1.69171540489496 | erot = 2.32939319863948 | epot = -22.6485181547002 | etot = -18.6274095511658 +575000 ekin = 1.84147438222145 | erot = 1.86451086977537 | epot = -22.7257563443532 | etot = -19.0197710923563 +576000 ekin = 3.22125710715105 | erot = 2.95826776175095 | epot = -22.6735851458116 | etot = -16.4940602769096 +577000 ekin = 2.86653117003728 | erot = 2.88010628292138 | epot = -22.6061554079341 | etot = -16.8595179549754 +578000 ekin = 2.38032268318987 | erot = 2.76710196021751 | epot = -22.4015577816723 | etot = -17.2541331382649 +579000 ekin = 2.40088404436444 | erot = 1.99411758494037 | epot = -22.2441807849414 | etot = -17.8491791556366 +580000 ekin = 2.62022193893445 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804602 +581000 ekin = 2.04609920382364 | erot = 3.0202197191752 | epot = -21.9713515823037 | etot = -16.9050326593048 +582000 ekin = 2.17556767215606 | erot = 3.10885810822424 | epot = -21.8451828402321 | etot = -16.5607570598518 +583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540347999 | etot = -16.9669107312918 +584000 ekin = 2.99197492146328 | erot = 2.6185428756741 | epot = -21.8014711662179 | etot = -16.1909533690805 +585000 ekin = 2.41600413666429 | erot = 2.49968403996098 | epot = -21.7582079751419 | etot = -16.8425197985166 +586000 ekin = 3.57880609498067 | erot = 1.99026777936244 | epot = -21.7793800190221 | etot = -16.210306144679 +587000 ekin = 3.53569318795882 | erot = 1.96660845702856 | epot = -21.7574182658133 | etot = -16.255116620826 +588000 ekin = 2.80385841316338 | erot = 1.58927534150911 | epot = -21.7290695763864 | etot = -17.3359358217139 +589000 ekin = 2.31178332958482 | erot = 2.19605556561577 | epot = -21.7771889269559 | etot = -17.2693500317553 +590000 ekin = 2.57159955455667 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082718 +591000 ekin = 1.90027597697965 | erot = 3.80794292513097 | epot = -21.8693595444135 | etot = -16.1611406423028 +592000 ekin = 2.10287592275467 | erot = 2.85572724854609 | epot = -21.913245820329 | etot = -16.9546426490283 +593000 ekin = 1.6630679389305 | erot = 2.45937970675131 | epot = -21.9499391362603 | etot = -17.8274914905785 +594000 ekin = 1.85147249869391 | erot = 2.37596539021724 | epot = -22.0748010854883 | etot = -17.8473631965771 +595000 ekin = 1.62801913987931 | erot = 2.13760745860405 | epot = -22.2650343535207 | etot = -18.4994077550374 +596000 ekin = 1.8507787756783 | erot = 1.55277904845736 | epot = -22.3618759263936 | etot = -18.9583181022579 +597000 ekin = 2.21873580046471 | erot = 2.31247364510899 | epot = -22.4218283315557 | etot = -17.890618885982 +598000 ekin = 1.87152940931079 | erot = 3.02770945247868 | epot = -22.4928956008977 | etot = -17.5936567391082 +599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 +600000 ekin = 2.63824255094171 | erot = 2.13280883838531 | epot = -22.4361553764614 | etot = -17.6651039871344 +601000 ekin = 2.95991744971104 | erot = 3.20891387142304 | epot = -22.3089419175364 | etot = -16.1401105964023 +602000 ekin = 2.94287171911394 | erot = 2.6801544694314 | epot = -22.2205146380182 | etot = -16.5974884494729 +603000 ekin = 2.59651768027528 | erot = 2.70994674634417 | epot = -22.1626040385702 | etot = -16.8561396119508 +604000 ekin = 1.79237423166219 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 +605000 ekin = 1.83068473031177 | erot = 2.2795743818689 | epot = -22.2254684973409 | etot = -18.1152093851602 +606000 ekin = 2.3318585405123 | erot = 2.19626289047853 | epot = -22.1692552740621 | etot = -17.6411338430713 +607000 ekin = 2.71184010988538 | erot = 2.97108975720824 | epot = -22.1536579122904 | etot = -16.4707280451968 +608000 ekin = 2.42009843612052 | erot = 2.41609650030392 | epot = -22.110570505977 | etot = -17.2743755695526 +609000 ekin = 1.88829617874732 | erot = 2.63290748875975 | epot = -21.9999822454274 | etot = -17.4787785779203 +610000 ekin = 3.00361337450473 | erot = 2.17709909276457 | epot = -21.9226199750059 | etot = -16.7419075077366 +611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 +612000 ekin = 2.52217588638913 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 +613000 ekin = 3.03676008822021 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 +614000 ekin = 2.28555718180926 | erot = 3.0054092802111 | epot = -22.0761965028491 | etot = -16.7852300408287 +615000 ekin = 1.68510287809685 | erot = 2.62386193001633 | epot = -22.0327006368424 | etot = -17.7237358287293 +616000 ekin = 1.93880828018173 | erot = 2.84237691352502 | epot = -22.0612297066235 | etot = -17.2800445129167 +617000 ekin = 2.16704933019324 | erot = 2.51662857724103 | epot = -22.0595683849495 | etot = -17.3758904775152 +618000 ekin = 3.09933970351517 | erot = 2.74545743402536 | epot = -22.0170483082271 | etot = -16.1722511706866 +619000 ekin = 3.43176670397203 | erot = 2.12195823326365 | epot = -21.9875785418916 | etot = -16.4338536046559 +620000 ekin = 4.28780554984769 | erot = 2.22709196760532 | epot = -21.9605251543896 | etot = -15.4456276369365 +621000 ekin = 3.08171244822519 | erot = 2.57159564010567 | epot = -21.9025163812385 | etot = -16.2492082929076 +622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 +623000 ekin = 2.85452079274903 | erot = 2.89943500147414 | epot = -21.6852443941174 | etot = -15.9312885998942 +624000 ekin = 2.03273271064347 | erot = 3.41737453659275 | epot = -21.5180611078538 | etot = -16.0679538606176 +625000 ekin = 2.93860287466086 | erot = 2.6777302302364 | epot = -21.3855450802948 | etot = -15.7692119753975 +626000 ekin = 2.62772208534213 | erot = 2.18165419852424 | epot = -21.3747765229082 | etot = -16.5654002390418 +627000 ekin = 2.31977818310487 | erot = 2.39484209061113 | epot = -21.4372090577008 | etot = -16.7225887839848 +628000 ekin = 2.22183190227213 | erot = 2.76412054255638 | epot = -21.5969078027883 | etot = -16.6109553579598 +629000 ekin = 2.21761787409423 | erot = 1.98066149405245 | epot = -21.7578561859453 | etot = -17.5595768177986 +630000 ekin = 2.47350494176362 | erot = 2.13931642231374 | epot = -21.7773766650218 | etot = -17.1645553009445 +631000 ekin = 2.05047278007876 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 +632000 ekin = 1.64845667747476 | erot = 3.28396465847893 | epot = -21.8333012025329 | etot = -16.9008798665792 +633000 ekin = 2.3500132343185 | erot = 2.3390975332878 | epot = -21.9539301797825 | etot = -17.2648194121762 +634000 ekin = 2.35704893279043 | erot = 2.46483254513169 | epot = -22.0204072629832 | etot = -17.1985257850611 +635000 ekin = 1.98907577162676 | erot = 3.37071781675284 | epot = -22.0690924871448 | etot = -16.7092988987652 +636000 ekin = 2.50984196335062 | erot = 2.48688994533939 | epot = -22.0714906026256 | etot = -17.0747586939356 +637000 ekin = 2.77501317112847 | erot = 2.80709332215511 | epot = -21.9923972278242 | etot = -16.4102907345407 +638000 ekin = 2.43799129572064 | erot = 2.7900719850463 | epot = -22.0591413868446 | etot = -16.8310781060777 +639000 ekin = 1.88073995546173 | erot = 2.09679843998312 | epot = -22.0499554202513 | etot = -18.0724170248065 +640000 ekin = 2.08188045172846 | erot = 3.35894090591918 | epot = -21.9976614802368 | etot = -16.5568401225891 +641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.7642272814089 +642000 ekin = 2.29630816296813 | erot = 2.69496533496291 | epot = -22.1529742829376 | etot = -17.1617007850065 +643000 ekin = 2.73580847855276 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 +644000 ekin = 2.877547382531 | erot = 3.41752705378106 | epot = -22.1314614085221 | etot = -15.8363869722101 +645000 ekin = 2.42917363330758 | erot = 2.10617126422418 | epot = -22.0684179655268 | etot = -17.533073067995 +646000 ekin = 2.69471397724187 | erot = 1.80009045225372 | epot = -21.8990804127739 | etot = -17.4042759832783 +647000 ekin = 2.47700110999565 | erot = 1.99221351689819 | epot = -21.6986646197608 | etot = -17.229449992867 +648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454864 | etot = -17.8512014503927 +649000 ekin = 2.5628574039565 | erot = 1.74923984575743 | epot = -22.1937498986979 | etot = -17.881652648984 +650000 ekin = 2.76035969172866 | erot = 2.20984080080438 | epot = -22.3536470081185 | etot = -17.3834465155854 +651000 ekin = 2.262551545237 | erot = 3.27496991661067 | epot = -22.4274148303114 | etot = -16.8898933684638 +652000 ekin = 2.3727982819665 | erot = 2.29630046443082 | epot = -22.4456643066011 | etot = -17.7765655602038 +653000 ekin = 2.07651844100825 | erot = 2.14699861111497 | epot = -22.4487464586908 | etot = -18.2252294065676 +654000 ekin = 2.31499263290336 | erot = 1.84798657187726 | epot = -22.471548114837 | etot = -18.3085689100564 +655000 ekin = 2.12344600536595 | erot = 1.79742316518918 | epot = -22.4407504825061 | etot = -18.519881311951 +656000 ekin = 2.44238672537433 | erot = 2.33314467296101 | epot = -22.4050518721077 | etot = -17.6295204737724 +657000 ekin = 2.44684720738067 | erot = 2.87010904355218 | epot = -22.3954429054341 | etot = -17.0784866545012 +658000 ekin = 2.49369435044193 | erot = 2.86933833355583 | epot = -22.3577847118898 | etot = -16.9947520278921 +659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.2233688708269 | etot = -16.0451184232442 +660000 ekin = 2.69464750718905 | erot = 1.98877163007961 | epot = -22.0868371976707 | etot = -17.403418060402 +661000 ekin = 2.2148438610813 | erot = 2.52686187560576 | epot = -21.9324475602905 | etot = -17.1907418236035 +662000 ekin = 2.04483468145689 | erot = 2.52786214958084 | epot = -21.8656118118386 | etot = -17.2929149808009 +663000 ekin = 2.25554994547888 | erot = 2.29981193022507 | epot = -21.812115133329 | etot = -17.256753257625 +664000 ekin = 2.38378154392877 | erot = 1.87242521142835 | epot = -21.7163692740767 | etot = -17.4601625187195 +665000 ekin = 2.64936843119576 | erot = 2.2989986114753 | epot = -21.6597356727187 | etot = -16.7113686300476 +666000 ekin = 1.64494457505824 | erot = 2.30638161556456 | epot = -21.5641898301393 | etot = -17.6128636395165 +667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 +668000 ekin = 2.49844825113869 | erot = 3.27950898400314 | epot = -21.3387145475146 | etot = -15.5607573123727 +669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255718 | etot = -16.9773969777871 +670000 ekin = 2.23077474650818 | erot = 2.61363425835144 | epot = -21.2008892493679 | etot = -16.3564802445083 +671000 ekin = 2.26765830930916 | erot = 2.16388121545907 | epot = -21.1515274648835 | etot = -16.7199879401153 +672000 ekin = 1.94916146819698 | erot = 1.65479713709716 | epot = -21.0650678898704 | etot = -17.4611092845762 +673000 ekin = 1.92556066199439 | erot = 2.07900172108796 | epot = -21.0394363569888 | etot = -17.0348739739065 +674000 ekin = 2.12432357869025 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 +675000 ekin = 2.06851819258986 | erot = 2.48317287761026 | epot = -21.1036073609477 | etot = -16.5519162907476 +676000 ekin = 2.45484997181755 | erot = 2.79183078710855 | epot = -21.1301283632782 | etot = -15.8834476043521 +677000 ekin = 2.20334154136532 | erot = 2.62444584525113 | epot = -21.1495626618894 | etot = -16.321775275273 +678000 ekin = 2.1472401432145 | erot = 2.79545747432262 | epot = -21.0405241444794 | etot = -16.0978265269423 +679000 ekin = 2.17033413623502 | erot = 2.18513653140294 | epot = -20.9421185444833 | etot = -16.5866478768454 +680000 ekin = 2.0995303513191 | erot = 2.68744418062154 | epot = -20.96987060062 | etot = -16.1828960686793 +681000 ekin = 2.18304447310098 | erot = 1.84812119436561 | epot = -21.0743862151371 | etot = -17.0432205476705 +682000 ekin = 3.04278123794939 | erot = 2.40409586716963 | epot = -21.0797568548333 | etot = -15.6328797497143 +683000 ekin = 2.86269023881706 | erot = 2.09728443896194 | epot = -21.0991655055583 | etot = -16.1391908277793 +684000 ekin = 1.98767037715953 | erot = 2.99591968828981 | epot = -21.1362036730577 | etot = -16.1526136076083 +685000 ekin = 1.57295457528713 | erot = 2.03034771002018 | epot = -21.146987158564 | etot = -17.5436848732567 +686000 ekin = 2.37743960028747 | erot = 2.54064910359146 | epot = -21.1479154694211 | etot = -16.2298267655421 +687000 ekin = 1.90905424981708 | erot = 2.87649471802563 | epot = -21.1390488337729 | etot = -16.3534998659302 +688000 ekin = 2.6274055742777 | erot = 2.25087525520177 | epot = -21.1259808926564 | etot = -16.2477000631769 +689000 ekin = 2.6802663035185 | erot = 2.65264291183039 | epot = -21.2405393346747 | etot = -15.9076301193258 +690000 ekin = 2.56393304559926 | erot = 2.48495065222978 | epot = -21.4016015121778 | etot = -16.3527178143488 +691000 ekin = 2.1927043501829 | erot = 2.52704457861404 | epot = -21.506826556612 | etot = -16.787077627815 +692000 ekin = 2.34077396593209 | erot = 3.24867065054243 | epot = -21.5176021816804 | etot = -15.9281575652059 +693000 ekin = 2.29029075483228 | erot = 3.0057489559252 | epot = -21.5358866889499 | etot = -16.2398469781924 +694000 ekin = 2.65674046511192 | erot = 2.58629868712489 | epot = -21.7490636357026 | etot = -16.5060244834658 +695000 ekin = 2.43126197328691 | erot = 1.19706323700546 | epot = -21.9401398969726 | etot = -18.3118146866802 +696000 ekin = 1.81474808623754 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 +697000 ekin = 2.39476771383886 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 +698000 ekin = 2.35926337724266 | erot = 1.92783320549514 | epot = -22.0277191263435 | etot = -17.7406225436058 +699000 ekin = 2.48176872675362 | erot = 2.56000644090342 | epot = -22.0212596021869 | etot = -16.9794844345298 +700000 ekin = 2.14129959772679 | erot = 2.29861037684922 | epot = -21.9318234409146 | etot = -17.4919134663386 +701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 +702000 ekin = 1.5627527155292 | erot = 2.01171151000641 | epot = -21.7865003044461 | etot = -18.2120360789105 +703000 ekin = 2.06065227779357 | erot = 2.17329473717683 | epot = -21.8026608939335 | etot = -17.5687138789631 +704000 ekin = 2.81952809577903 | erot = 1.94266087393333 | epot = -21.8212186788769 | etot = -17.0590297091645 +705000 ekin = 2.82050127519937 | erot = 2.18154028834385 | epot = -21.7752102636878 | etot = -16.7731687001446 +706000 ekin = 1.98267828238497 | erot = 2.32706466032389 | epot = -21.7893242385512 | etot = -17.4795812958423 +707000 ekin = 1.9119199256382 | erot = 2.05897787647106 | epot = -21.8430722730707 | etot = -17.8721744709615 +708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432183 | etot = -17.1689995697297 +709000 ekin = 2.87304116461984 | erot = 2.56843564623617 | epot = -21.904442472254 | etot = -16.462965661398 +710000 ekin = 2.19867234802447 | erot = 2.26714812026436 | epot = -21.8819798989583 | etot = -17.4161594306695 +711000 ekin = 2.3389229861775 | erot = 1.44633862250317 | epot = -21.9197827259336 | etot = -18.1345211172529 +712000 ekin = 2.57005480809076 | erot = 2.28706559960511 | epot = -22.0346026838636 | etot = -17.1774822761678 +713000 ekin = 1.98393390580317 | erot = 2.33525788511068 | epot = -22.1280127822608 | etot = -17.8088209913469 +714000 ekin = 2.59844561627729 | erot = 2.10769412707773 | epot = -22.1916311346269 | etot = -17.4854913912719 +715000 ekin = 2.41851974197058 | erot = 3.7488852557719 | epot = -22.1607861798611 | etot = -15.9933811821187 +716000 ekin = 2.8418023132582 | erot = 2.85971600497616 | epot = -22.0686589684412 | etot = -16.3671406502068 +717000 ekin = 3.4484144493586 | erot = 3.22605040091157 | epot = -21.9727882885698 | etot = -15.2983234382996 +718000 ekin = 3.10436184228427 | erot = 3.94950630255782 | epot = -21.8709253031511 | etot = -14.817057158309 +719000 ekin = 2.37806574336789 | erot = 2.95502686702168 | epot = -21.8563367317646 | etot = -16.523244121375 +720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.832964450767 | etot = -16.4858069484555 +721000 ekin = 1.6946894391771 | erot = 2.23193742756367 | epot = -21.7424084526643 | etot = -17.8157815859235 +722000 ekin = 1.90287140868432 | erot = 2.80483524098531 | epot = -21.7497487144859 | etot = -17.0420420648163 +723000 ekin = 2.36731223380046 | erot = 2.56327951769445 | epot = -21.6831418267135 | etot = -16.7525500752186 +724000 ekin = 1.73555921199202 | erot = 2.45238016332295 | epot = -21.6581802464112 | etot = -17.4702408710962 +725000 ekin = 2.29059437023039 | erot = 2.94575894857246 | epot = -21.7174261464808 | etot = -16.481072827678 +726000 ekin = 1.63483147798521 | erot = 2.30383185500799 | epot = -21.7564933587679 | etot = -17.8178300257747 +727000 ekin = 2.48240653489464 | erot = 3.20354227059193 | epot = -21.7912108634863 | etot = -16.1052620579997 +728000 ekin = 2.22769215153326 | erot = 2.1648907299462 | epot = -21.7890771091799 | etot = -17.3964942277004 +729000 ekin = 1.89768095869013 | erot = 1.65721672588089 | epot = -21.828690265207 | etot = -18.273792580636 +730000 ekin = 1.81050835100381 | erot = 2.15777747975243 | epot = -21.8264469741817 | etot = -17.8581611434255 +731000 ekin = 2.19898236908282 | erot = 2.98408098832205 | epot = -21.78613179764 | etot = -16.6030684402352 +732000 ekin = 2.43355047343304 | erot = 2.27170844305628 | epot = -21.6883863408736 | etot = -16.9831274243842 +733000 ekin = 3.07212273972684 | erot = 2.56783751855608 | epot = -21.7364921079322 | etot = -16.0965318496493 +734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 +735000 ekin = 2.14195880954704 | erot = 1.55624807241878 | epot = -21.8426856981853 | etot = -18.1444788162195 +736000 ekin = 2.14667447582536 | erot = 3.43698049451811 | epot = -21.9502105525335 | etot = -16.36655558219 +737000 ekin = 1.74866123585724 | erot = 3.5826697540454 | epot = -21.968815658378 | etot = -16.6374846684753 +738000 ekin = 2.03996249374858 | erot = 2.50844136963082 | epot = -22.0013918784186 | etot = -17.4529880150392 +739000 ekin = 1.85238190118677 | erot = 2.20010970404146 | epot = -22.0186271684577 | etot = -17.9661355632295 +740000 ekin = 2.8386294530065 | erot = 2.79090377324796 | epot = -22.0338814904879 | etot = -16.4043482642334 +741000 ekin = 2.46678702773208 | erot = 2.91050038280044 | epot = -22.0853235069127 | etot = -16.7080360963801 +742000 ekin = 2.7152902937519 | erot = 3.273956530725 | epot = -22.2140748190892 | etot = -16.2248279946123 +743000 ekin = 2.22536600879677 | erot = 3.2117924712642 | epot = -22.3431375024118 | etot = -16.9059790223509 +744000 ekin = 2.01371736615449 | erot = 3.7760139384218 | epot = -22.4261509869247 | etot = -16.6364196823485 +745000 ekin = 3.15730296333415 | erot = 2.31558796250712 | epot = -22.4108926873302 | etot = -16.9380017614889 +746000 ekin = 2.9774013013854 | erot = 2.63107362961469 | epot = -22.3694265664286 | etot = -16.7609516354285 +747000 ekin = 2.34209064832563 | erot = 2.04683419375202 | epot = -22.3628627944521 | etot = -17.9739379523744 +748000 ekin = 2.37156256463875 | erot = 2.40538773919509 | epot = -22.3979208424336 | etot = -17.6209705385998 +749000 ekin = 2.06136855553991 | erot = 2.76585915349199 | epot = -22.3831536512816 | etot = -17.5559259422497 +750000 ekin = 1.64656775002689 | erot = 2.38368935068671 | epot = -22.444703911786 | etot = -18.4144468110724 +751000 ekin = 1.78122844885826 | erot = 2.81833836133587 | epot = -22.533438976529 | etot = -17.9338721663349 +752000 ekin = 1.34730592473948 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 +753000 ekin = 1.87571626319838 | erot = 2.4535466519722 | epot = -22.5588053116254 | etot = -18.2295423964548 +754000 ekin = 1.7497031355263 | erot = 2.74314075044427 | epot = -22.4698920344377 | etot = -17.9770481484671 +755000 ekin = 2.42081076696332 | erot = 2.41217357398055 | epot = -22.3964223120253 | etot = -17.5634379710815 +756000 ekin = 1.85475003398 | erot = 2.78259891044772 | epot = -22.3205962727121 | etot = -17.6832473282843 +757000 ekin = 1.97578050121357 | erot = 2.51781218539581 | epot = -22.1263927786386 | etot = -17.6328000920292 +758000 ekin = 1.22826853890876 | erot = 2.60763168332874 | epot = -21.9863700054334 | etot = -18.1504697831958 +759000 ekin = 2.21637457917735 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.495600711635 +760000 ekin = 2.68033406797323 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036724 +761000 ekin = 2.1753744063555 | erot = 2.27171718649737 | epot = -22.3344047362676 | etot = -17.8873131434147 +762000 ekin = 2.18577068124737 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 +763000 ekin = 2.45478818575913 | erot = 3.35299551820638 | epot = -22.4281249366375 | etot = -16.620341232672 +764000 ekin = 2.82872579097199 | erot = 2.78775814269904 | epot = -22.4216595904294 | etot = -16.8051756567583 +765000 ekin = 1.82575545759014 | erot = 2.7623896973924 | epot = -22.3222506299713 | etot = -17.7341054749887 +766000 ekin = 2.64667028577447 | erot = 2.30816231818549 | epot = -22.1784504992491 | etot = -17.2236178952891 +767000 ekin = 2.5751886312018 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 +768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 +769000 ekin = 2.39682103653439 | erot = 2.30725355924694 | epot = -22.1808553751715 | etot = -17.4767807793902 +770000 ekin = 2.47007838986712 | erot = 3.23244425991329 | epot = -22.2845706013469 | etot = -16.5820479515665 +771000 ekin = 2.32978280625416 | erot = 2.29082247939232 | epot = -22.3223780040389 | etot = -17.7017727183924 +772000 ekin = 2.26109456847871 | erot = 3.00930315380545 | epot = -22.420252339108 | etot = -17.1498546168239 +773000 ekin = 2.23291379974972 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 +774000 ekin = 2.82112723374611 | erot = 2.20399964233337 | epot = -22.478004597296 | etot = -17.4528777212165 +775000 ekin = 1.80765894464447 | erot = 1.85918506821001 | epot = -22.4072882679054 | etot = -18.7404442550509 +776000 ekin = 1.40021367363829 | erot = 3.15411215412014 | epot = -22.3650958887673 | etot = -17.8107700610088 +777000 ekin = 1.64184304615234 | erot = 2.80565056199556 | epot = -22.2758630382018 | etot = -17.8283694300539 +778000 ekin = 1.48552010960747 | erot = 2.23385655322065 | epot = -22.280627961357 | etot = -18.5612512985288 +779000 ekin = 1.8612416844269 | erot = 1.89467011122749 | epot = -22.3098169150752 | etot = -18.5539051194208 +780000 ekin = 1.69992943470698 | erot = 2.31253245347 | epot = -22.3678364729486 | etot = -18.3553745847716 +781000 ekin = 2.09952906112345 | erot = 2.56012058482576 | epot = -22.4462778123775 | etot = -17.7866281664283 +782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 +783000 ekin = 2.16529384416182 | erot = 2.88344914114146 | epot = -22.2446053910143 | etot = -17.1958624057111 +784000 ekin = 2.82003342353258 | erot = 2.22795791523759 | epot = -22.2211041777196 | etot = -17.1731128389495 +785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307928 +786000 ekin = 2.80016717549673 | erot = 3.42867564957491 | epot = -22.2496451559719 | etot = -16.0208023309003 +787000 ekin = 2.38498105317564 | erot = 3.01080705704523 | epot = -22.1644901078413 | etot = -16.7687019976204 +788000 ekin = 1.98689482841944 | erot = 2.00265266168408 | epot = -22.1102205855985 | etot = -18.120673095495 +789000 ekin = 2.4429381578802 | erot = 2.28303571912852 | epot = -22.0438356575627 | etot = -17.317861780554 +790000 ekin = 3.54942607073523 | erot = 2.80791853998027 | epot = -21.9672470303852 | etot = -15.6099024196697 +791000 ekin = 3.07978044254695 | erot = 2.4184479370232 | epot = -21.9558944305006 | etot = -16.4576660509305 +792000 ekin = 3.91878473045569 | erot = 1.9731825502165 | epot = -21.8851857762129 | etot = -15.9932184955407 +793000 ekin = 2.24379464034279 | erot = 2.58359475602037 | epot = -21.774610681239 | etot = -16.9472212848759 +794000 ekin = 2.14799943871595 | erot = 2.45378042225321 | epot = -21.6055963838422 | etot = -17.0038165228731 +795000 ekin = 1.62858645550717 | erot = 2.41208539626204 | epot = -21.4428264365968 | etot = -17.4021545848276 +796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 +797000 ekin = 1.82996184067328 | erot = 1.99906119944911 | epot = -21.3393574083459 | etot = -17.5103343682236 +798000 ekin = 2.25667499558209 | erot = 2.51245793531 | epot = -21.3768565865699 | etot = -16.6077236556778 +799000 ekin = 1.90911035219009 | erot = 2.87369878279891 | epot = -21.3617435253194 | etot = -16.5789343903304 +800000 ekin = 2.1677625897713 | erot = 2.34740172956008 | epot = -21.2761013083254 | etot = -16.7609369889941 +801000 ekin = 1.87638787205728 | erot = 1.64434088909028 | epot = -21.119685062831 | etot = -17.5989563016834 +802000 ekin = 2.22686790237101 | erot = 2.21112245128271 | epot = -21.0065136937552 | etot = -16.5685233401014 +803000 ekin = 2.68797844582697 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 +804000 ekin = 2.34860603481643 | erot = 2.89571698053518 | epot = -20.9203141084123 | etot = -15.6759910930607 +805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 +806000 ekin = 1.7473508020381 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 +807000 ekin = 1.56935370454674 | erot = 1.70438269927346 | epot = -20.7922156879383 | etot = -17.5184792841181 +808000 ekin = 2.10918656723178 | erot = 2.39856508826456 | epot = -20.8730295437323 | etot = -16.3652778882359 +809000 ekin = 2.64218178293791 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 +810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 +811000 ekin = 3.04477285154901 | erot = 3.63336291459452 | epot = -20.8540215443024 | etot = -14.1758857781589 +812000 ekin = 2.15160716251188 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930157 +813000 ekin = 2.1868093512261 | erot = 3.1736283575579 | epot = -21.1408022790474 | etot = -15.7803645702634 +814000 ekin = 1.7209257269681 | erot = 2.995751260245 | epot = -21.2437075371712 | etot = -16.5270305499581 +815000 ekin = 2.15299829462668 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 +816000 ekin = 2.708122450654 | erot = 1.52125307187336 | epot = -21.2616781989935 | etot = -17.0323026764662 +817000 ekin = 2.58901717437677 | erot = 2.58536627670115 | epot = -21.3956545078514 | etot = -16.2212710567734 +818000 ekin = 2.27875756856437 | erot = 2.24624264725757 | epot = -21.4318935062254 | etot = -16.9068932904035 +819000 ekin = 2.10656184615865 | erot = 3.01130039050673 | epot = -21.4327594058408 | etot = -16.3148971691754 +820000 ekin = 2.45661353119087 | erot = 2.7077529494413 | epot = -21.3798106611917 | etot = -16.2154441805595 +821000 ekin = 2.56789243532195 | erot = 2.54922758508947 | epot = -21.3170915318809 | etot = -16.1999715114695 +822000 ekin = 3.57333066089329 | erot = 2.21054956102185 | epot = -21.2861057645663 | etot = -15.5022255426512 +823000 ekin = 3.55383413213106 | erot = 2.72435850620162 | epot = -21.2727846567927 | etot = -14.99459201846 +824000 ekin = 4.1160622349429 | erot = 3.29139599112171 | epot = -21.2039659493683 | etot = -13.7965077233036 +825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 +826000 ekin = 1.71667097443836 | erot = 1.97830555981831 | epot = -20.8776766681461 | etot = -17.1827001338894 +827000 ekin = 1.87676981471836 | erot = 2.56467088925009 | epot = -20.7862250182709 | etot = -16.3447843143025 +828000 ekin = 2.38071607948713 | erot = 2.54624446499464 | epot = -20.7057379171108 | etot = -15.778777372629 +829000 ekin = 2.23087866970087 | erot = 1.78456567522682 | epot = -20.6078136299299 | etot = -16.5923692850022 +830000 ekin = 2.54758016482261 | erot = 2.32440405635605 | epot = -20.4881081818274 | etot = -15.6161239606488 +831000 ekin = 2.68445862644274 | erot = 2.08263260479755 | epot = -20.3542193485845 | etot = -15.5871281173442 +832000 ekin = 2.63412360308726 | erot = 2.01244922883234 | epot = -20.215817212176 | etot = -15.5692443802564 +833000 ekin = 2.52816532834198 | erot = 2.59604450500368 | epot = -20.1546011863619 | etot = -15.0303913530162 +834000 ekin = 2.89178882882708 | erot = 2.32656568068785 | epot = -20.154457994043 | etot = -14.9361034845281 +835000 ekin = 2.77377023733645 | erot = 2.76167763911259 | epot = -20.2925945781538 | etot = -14.7571467017048 +836000 ekin = 2.5461758373878 | erot = 2.86272526489883 | epot = -20.4572179712235 | etot = -15.0483168689368 +837000 ekin = 1.73852270651188 | erot = 1.97943492340463 | epot = -20.5100877279363 | etot = -16.7921300980198 +838000 ekin = 1.97190789156808 | erot = 2.79058337256635 | epot = -20.5305299708184 | etot = -15.7680387066839 +839000 ekin = 1.97773711155226 | erot = 2.72413991034567 | epot = -20.5265807034224 | etot = -15.8247036815245 +840000 ekin = 1.7232963874871 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 +841000 ekin = 2.83071457484449 | erot = 2.84941397463216 | epot = -20.7926258530586 | etot = -15.112497303582 +842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579289 | etot = -15.3921996067814 +843000 ekin = 2.04928376150596 | erot = 2.6128843549826 | epot = -20.8099267672999 | etot = -16.1477586508114 +844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352918 | etot = -17.3765391242145 +845000 ekin = 2.313825406008 | erot = 2.32466241883302 | epot = -20.9823282893206 | etot = -16.3438404644796 +846000 ekin = 2.08903634512998 | erot = 2.31578856009952 | epot = -21.0646153757685 | etot = -16.659790470539 +847000 ekin = 2.4800137362118 | erot = 2.63006614696695 | epot = -21.0262265568772 | etot = -15.9161466736984 +848000 ekin = 2.15184282735255 | erot = 1.47311006297176 | epot = -21.0583979355086 | etot = -17.4334450451843 +849000 ekin = 2.01842760273387 | erot = 2.48110730715332 | epot = -21.0805165806607 | etot = -16.5809816707735 +850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723645 +851000 ekin = 2.18005669935449 | erot = 2.93569398882535 | epot = -21.0924777064982 | etot = -15.9767270183184 +852000 ekin = 2.4696261459638 | erot = 2.4702657660563 | epot = -21.121182921383 | etot = -16.1812910093629 +853000 ekin = 2.39950550338299 | erot = 2.98750142132015 | epot = -21.0612995182632 | etot = -15.67429259356 +854000 ekin = 2.33465924490093 | erot = 2.85274307519464 | epot = -20.968723969517 | etot = -15.7813216494214 +855000 ekin = 2.34227388182979 | erot = 2.06894784165371 | epot = -20.9841257021182 | etot = -16.5729039786347 +856000 ekin = 2.50117711580693 | erot = 2.74791206324422 | epot = -20.8738269143244 | etot = -15.6247377352733 +857000 ekin = 2.54090672086302 | erot = 3.01990349760065 | epot = -20.7453092144205 | etot = -15.1844989959569 +858000 ekin = 3.06946696795817 | erot = 2.15496603972173 | epot = -20.6851307548641 | etot = -15.4606977471842 +859000 ekin = 2.8502330341827 | erot = 2.24419946408453 | epot = -20.6787263175177 | etot = -15.5842938192505 +860000 ekin = 2.81341243833324 | erot = 1.5197461937082 | epot = -20.6783502445099 | etot = -16.3451916124685 +861000 ekin = 2.27419936469317 | erot = 2.84736568193217 | epot = -20.6476685348769 | etot = -15.5261034882516 +862000 ekin = 2.99814535919906 | erot = 1.87200304458178 | epot = -20.6714218686896 | etot = -15.8012734649088 +863000 ekin = 2.82320132781549 | erot = 1.77959785908837 | epot = -20.7642045825074 | etot = -16.1614053956036 +864000 ekin = 2.91892607599648 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 +865000 ekin = 3.32989545880503 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 +866000 ekin = 2.85710406140164 | erot = 3.16185395635697 | epot = -21.1425088224093 | etot = -15.1235508046507 +867000 ekin = 2.74742982523498 | erot = 3.06773761977147 | epot = -21.134531707449 | etot = -15.3193642624426 +868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630058 | etot = -16.6502590010787 +869000 ekin = 2.92239964068215 | erot = 2.50065925324415 | epot = -21.0149378764857 | etot = -15.5918789825594 +870000 ekin = 2.48931117933877 | erot = 2.13038554226924 | epot = -20.9976655364141 | etot = -16.3779688148061 +871000 ekin = 2.19107246828585 | erot = 2.37839051284131 | epot = -20.8765191273408 | etot = -16.3070561462136 +872000 ekin = 1.55081886521514 | erot = 2.09762459684259 | epot = -20.8521940121747 | etot = -17.2037505501169 +873000 ekin = 1.3896067615701 | erot = 2.27757856660909 | epot = -20.9255865429236 | etot = -17.2584012147444 +874000 ekin = 1.41282979514325 | erot = 2.76881886831623 | epot = -21.0901483490343 | etot = -16.9084996855748 +875000 ekin = 1.18979270807644 | erot = 2.71872907877545 | epot = -21.2270266717576 | etot = -17.3185048849058 +876000 ekin = 1.81100671707876 | erot = 2.98963277694409 | epot = -21.2472610575188 | etot = -16.4466215634959 +877000 ekin = 2.36243541111364 | erot = 2.03609143795483 | epot = -21.3277863705839 | etot = -16.9292595215154 +878000 ekin = 2.1245196182468 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 +879000 ekin = 2.2716997631568 | erot = 2.70191568133046 | epot = -21.3119311913778 | etot = -16.3383157468906 +880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910292 +881000 ekin = 2.87483307600208 | erot = 2.33652901733377 | epot = -21.3292700652532 | etot = -16.1179079719173 +882000 ekin = 2.32758906799515 | erot = 2.16795489269516 | epot = -21.2584233833351 | etot = -16.7628794226448 +883000 ekin = 2.35908631800798 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 +884000 ekin = 2.52269362644082 | erot = 2.25025361307445 | epot = -20.9641879640375 | etot = -16.1912407245222 +885000 ekin = 2.8471189843883 | erot = 2.26506458535077 | epot = -20.9641383727441 | etot = -15.8519548030051 +886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 +887000 ekin = 2.68813414464725 | erot = 2.50204216522368 | epot = -21.067976555709 | etot = -15.8778002458381 +888000 ekin = 2.15187544250473 | erot = 2.83221089603913 | epot = -21.17639007923 | etot = -16.1923037406862 +889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530618 | etot = -16.7302007347021 +890000 ekin = 1.78556825977743 | erot = 2.98410700070926 | epot = -21.186208638226 | etot = -16.4165333777393 +891000 ekin = 1.64917016933854 | erot = 2.27750403923458 | epot = -21.3189640243096 | etot = -17.3922898157365 +892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928633 +893000 ekin = 1.79314340564254 | erot = 1.8411107489992 | epot = -21.5470179462123 | etot = -17.9127637915705 +894000 ekin = 2.81442382935654 | erot = 2.80759818283316 | epot = -21.6538835081476 | etot = -16.0318614959579 +895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164961 +896000 ekin = 1.6507008342202 | erot = 2.56296228195539 | epot = -21.8927812332095 | etot = -17.6791181170339 +897000 ekin = 1.78139405234358 | erot = 2.35356223356246 | epot = -22.0286409132692 | etot = -17.8936846273632 +898000 ekin = 1.85207490030026 | erot = 2.3928555728648 | epot = -22.0495390022753 | etot = -17.8046085291102 +899000 ekin = 1.66216066819287 | erot = 3.04222938639382 | epot = -21.9579747350567 | etot = -17.25358468047 +900000 ekin = 2.15165827067079 | erot = 2.62356927804175 | epot = -21.9156104880732 | etot = -17.1403829393607 +901000 ekin = 2.41248642142908 | erot = 2.69714418093217 | epot = -21.9837417963999 | etot = -16.8741111940386 +902000 ekin = 2.57545214239909 | erot = 2.40635843208183 | epot = -21.996436412966 | etot = -17.0146258384851 +903000 ekin = 2.40335601179059 | erot = 2.4057541752901 | epot = -22.0230111828253 | etot = -17.2139009957446 +904000 ekin = 1.99365997109403 | erot = 3.12264199705152 | epot = -22.0954468558152 | etot = -16.9791448876697 +905000 ekin = 2.45160047861299 | erot = 2.11889478277434 | epot = -22.0620083174753 | etot = -17.4915130560879 +906000 ekin = 2.69446662881178 | erot = 1.66991631401456 | epot = -22.0555442490735 | etot = -17.6911613062471 +907000 ekin = 2.5734498863711 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 +908000 ekin = 2.9646776076989 | erot = 2.40252252045294 | epot = -22.0191047803794 | etot = -16.6519046522276 +909000 ekin = 3.12793409264582 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.8130352095519 +910000 ekin = 2.92206025021313 | erot = 3.50302372345592 | epot = -22.1277774480557 | etot = -15.7026934743867 +911000 ekin = 1.85381948048669 | erot = 2.73401011795404 | epot = -22.1683975531304 | etot = -17.5805679546896 +912000 ekin = 2.64405242900445 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.692956199321 +913000 ekin = 2.46824283660223 | erot = 2.0308633546605 | epot = -22.3203806242275 | etot = -17.8212744329647 +914000 ekin = 2.01871966356282 | erot = 2.94283156821207 | epot = -22.3513452914152 | etot = -17.3897940596404 +915000 ekin = 2.82676643872102 | erot = 2.11643553756712 | epot = -22.3640471312087 | etot = -17.4208451549205 +916000 ekin = 2.54227707175729 | erot = 3.23335822897873 | epot = -22.4652663102875 | etot = -16.6896310095515 +917000 ekin = 2.31676859881433 | erot = 2.2427200582576 | epot = -22.463585281336 | etot = -17.9040966242641 +918000 ekin = 2.08681780124233 | erot = 2.05685815910104 | epot = -22.3748058531193 | etot = -18.231129892776 +919000 ekin = 2.60282015977208 | erot = 2.38968293687319 | epot = -22.3822670579485 | etot = -17.3897639613032 +920000 ekin = 3.21847224306531 | erot = 2.75010700480466 | epot = -22.4646189595793 | etot = -16.4960397117093 +921000 ekin = 2.67829101318104 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 +922000 ekin = 1.43283799739773 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623 +923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619 +924000 ekin = 2.14340021014736 | erot = 1.52248843908134 | epot = -22.6402388027506 | etot = -18.9743501535219 +925000 ekin = 2.26091939109784 | erot = 1.33050454776921 | epot = -22.5227280014394 | etot = -18.9313040625724 +926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 +927000 ekin = 2.53289082621251 | erot = 1.99783542507574 | epot = -22.5727269691716 | etot = -18.0420007178833 +928000 ekin = 2.57275295957812 | erot = 2.50503787417693 | epot = -22.7397714760282 | etot = -17.6619806422732 +929000 ekin = 2.66131598383108 | erot = 1.82871097568713 | epot = -22.7889092091996 | etot = -18.2988822496814 +930000 ekin = 2.41369096322635 | erot = 2.00598415451171 | epot = -22.802343205586 | etot = -18.3826680878479 +931000 ekin = 3.02636364754007 | erot = 2.115962250161 | epot = -22.7562575819635 | etot = -17.6139316842625 +932000 ekin = 2.34573343934799 | erot = 1.88269819474441 | epot = -22.8028018252265 | etot = -18.5743701911341 +933000 ekin = 2.16951834533283 | erot = 2.85677231086964 | epot = -22.8240172791919 | etot = -17.7977266229894 +934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 +935000 ekin = 2.34485090948927 | erot = 2.23417606918545 | epot = -22.85888707632 | etot = -18.2798600976452 +936000 ekin = 2.28188124919415 | erot = 2.53015822921572 | epot = -22.9782518612072 | etot = -18.1662123827973 +937000 ekin = 2.3061925494295 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 +938000 ekin = 2.44229226509271 | erot = 2.00737414808353 | epot = -23.1363676072136 | etot = -18.6867011940373 +939000 ekin = 2.97744015155649 | erot = 2.1021287084213 | epot = -23.1206613400026 | etot = -18.0410924800248 +940000 ekin = 3.74219661265262 | erot = 2.68184060115531 | epot = -23.0494489680042 | etot = -16.6254117541962 +941000 ekin = 3.1130700754106 | erot = 2.2870034463699 | epot = -22.9451834918749 | etot = -17.5451099700944 +942000 ekin = 3.46654816859628 | erot = 1.87509182259239 | epot = -22.9048558084884 | etot = -17.5632158172997 +943000 ekin = 3.79224818385641 | erot = 2.70927084823339 | epot = -22.8698482349086 | etot = -16.3683292028188 +944000 ekin = 2.65995525590795 | erot = 2.74912726816423 | epot = -22.8317889960132 | etot = -17.422706471941 +945000 ekin = 2.54659137616624 | erot = 2.02239421261018 | epot = -22.725938832337 | etot = -18.1569532435606 +946000 ekin = 2.46388617435412 | erot = 1.67037983156324 | epot = -22.5545307163887 | etot = -18.4202647104713 +947000 ekin = 2.40803821488282 | erot = 1.99424876436282 | epot = -22.4581247656853 | etot = -18.0558377864397 +948000 ekin = 3.53604042034895 | erot = 2.57997877434838 | epot = -22.3226574127033 | etot = -16.206638218006 +949000 ekin = 2.98854271807069 | erot = 2.434764866082 | epot = -22.1081978358246 | etot = -16.6848902516719 +950000 ekin = 1.85098760333696 | erot = 3.0113849918017 | epot = -21.9481390655564 | etot = -17.0857664704178 +951000 ekin = 2.24140231384639 | erot = 2.36101456496684 | epot = -21.9054305662226 | etot = -17.3030136874094 +952000 ekin = 2.1767459614223 | erot = 1.66164476273624 | epot = -21.8857446244283 | etot = -18.0473539002697 +953000 ekin = 2.32434436644844 | erot = 1.96780923551529 | epot = -21.864089307184 | etot = -17.5719357052203 +954000 ekin = 1.49071594272054 | erot = 3.34931219540537 | epot = -21.7966718941878 | etot = -16.9566437560618 +955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712775 | etot = -17.147510976697 +956000 ekin = 1.69307087749046 | erot = 2.16469646035311 | epot = -21.6721199805376 | etot = -17.814352642694 +957000 ekin = 1.73487330688787 | erot = 1.64307450157792 | epot = -21.6559256952543 | etot = -18.2779778867885 +958000 ekin = 1.60385894866933 | erot = 2.19168737006627 | epot = -21.6476897105175 | etot = -17.8521433917819 +959000 ekin = 2.59262245343361 | erot = 2.48219361032086 | epot = -21.6596277279706 | etot = -16.5848116642161 +960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672138 | etot = -17.0510348905093 +961000 ekin = 2.27765806186204 | erot = 2.17958354193562 | epot = -21.6544957188758 | etot = -17.1972541150782 +962000 ekin = 1.66004639932187 | erot = 3.51004740828816 | epot = -21.6650529510449 | etot = -16.4949591434349 +963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497269 | etot = -18.1146022882282 +964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428098 | etot = -17.0884783216737 +965000 ekin = 2.10787439045543 | erot = 2.3221077885109 | epot = -21.5497920382512 | etot = -17.1198098592849 +966000 ekin = 3.1408040905672 | erot = 3.41823133718854 | epot = -21.5836404263088 | etot = -15.024604998553 +967000 ekin = 3.0568623124503 | erot = 2.1733206632131 | epot = -21.5260931467358 | etot = -16.2959101710724 +968000 ekin = 2.05064192877792 | erot = 2.14124924922397 | epot = -21.4479972163209 | etot = -17.256106038319 +969000 ekin = 2.21517858837652 | erot = 2.21735686304378 | epot = -21.3822587820383 | etot = -16.949723330618 +970000 ekin = 2.44665062708039 | erot = 2.63919176763313 | epot = -21.3192840477868 | etot = -16.2334416530733 +971000 ekin = 2.47241679333997 | erot = 2.68621090896417 | epot = -21.3036698600044 | etot = -16.1450421577003 +972000 ekin = 3.18976408247808 | erot = 2.45901954667695 | epot = -21.2523934460448 | etot = -15.6036098168898 +973000 ekin = 3.35475115149161 | erot = 2.61012752320778 | epot = -21.183068859057 | etot = -15.2181901843576 +974000 ekin = 2.71127807449815 | erot = 2.12974355852032 | epot = -21.0816906098712 | etot = -16.2406689768528 +975000 ekin = 1.81295894463494 | erot = 2.0759564976921 | epot = -20.9964165264669 | etot = -17.1075010841398 +976000 ekin = 2.37619926790761 | erot = 1.37981441384236 | epot = -20.8930101654836 | etot = -17.1369964837336 +977000 ekin = 2.85555210767404 | erot = 3.03619369635208 | epot = -21.0095574945917 | etot = -15.1178116905656 +978000 ekin = 3.13849116757388 | erot = 3.01118356119965 | epot = -21.0732326779663 | etot = -14.9235579491928 +979000 ekin = 3.64170438280054 | erot = 2.4612126795782 | epot = -20.9593695826044 | etot = -14.8564525202257 +980000 ekin = 3.43680535726821 | erot = 3.27333588575053 | epot = -20.9004670674903 | etot = -14.1903258244715 +981000 ekin = 2.95806185202903 | erot = 2.46811293942083 | epot = -20.9868038459701 | etot = -15.5606290545202 +982000 ekin = 2.05823037945997 | erot = 2.23573651589999 | epot = -21.0420814071854 | etot = -16.7481145118254 +983000 ekin = 2.5553610304344 | erot = 1.97272050888114 | epot = -21.0434200461188 | etot = -16.5153385068032 +984000 ekin = 2.32140326985734 | erot = 2.58284655378618 | epot = -21.0826601835729 | etot = -16.1784103599294 +985000 ekin = 2.30327577152247 | erot = 3.01569210622987 | epot = -21.1731422974947 | etot = -15.8541744197424 +986000 ekin = 2.0247579133688 | erot = 2.17885674714069 | epot = -21.2745593334952 | etot = -17.0709446729857 +987000 ekin = 2.38610984160001 | erot = 1.60437579739602 | epot = -21.2569575649582 | etot = -17.2664719259622 +988000 ekin = 2.73926231299059 | erot = 2.71146350841208 | epot = -21.1552791211025 | etot = -15.7045532996999 +989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068058 | etot = -15.9493013432004 +990000 ekin = 2.20943106152859 | erot = 2.59684886899357 | epot = -21.0203331776818 | etot = -16.2140532471596 +991000 ekin = 2.18249266283082 | erot = 2.54649657411172 | epot = -20.9130337682104 | etot = -16.1840445312679 +992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.97584958751 | etot = -16.781932986396 +993000 ekin = 1.37413745875443 | erot = 1.97736806672932 | epot = -21.0653195519547 | etot = -17.713814026471 +994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.126186746174 | etot = -16.7034581129629 +995000 ekin = 2.313206084368 | erot = 1.68064795849453 | epot = -21.1907262676309 | etot = -17.1968722247684 +996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841882 | etot = -15.3904438716184 +997000 ekin = 3.14117227050211 | erot = 2.13892951607983 | epot = -21.1714996184258 | etot = -15.8913978318439 +998000 ekin = 2.24297046385175 | erot = 3.02327291553881 | epot = -21.1032039558864 | etot = -15.8369605764958 +999000 ekin = 2.61553981530106 | erot = 1.7387289184571 | epot = -21.0217257279766 | etot = -16.6674569942185 +1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.0201566044041 | etot = -15.8156669394676 + 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 0.00013752759 +Loop time of 59.4195 on 4 procs for 1000000 steps with 16 atoms + +Performance: 14540.686 tau/day, 16829.497 timesteps/s +96.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0304 | 20.212 | 37.839 | 369.5 | 34.02 +Bond | 0.12844 | 0.57006 | 0.95643 | 49.6 | 0.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.3935 | 5.5635 | 6.7052 | 44.2 | 9.36 +Output | 2.3e-05 | 3.575e-05 | 4.1e-05 | 0.0 | 0.00 +Modify | 0.3513 | 3.4695 | 6.4366 | 144.3 | 5.84 +Other | | 29.6 | | | 49.82 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11 ave 14 max 8 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 46 ave 89 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 184 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:59 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index ba36d696fb..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 -2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 -3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 -4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 -5000 ekin = 1.77654023802719 | erot = 2.534186505221 | epot = -24.1246365663843 | etot = -19.8139098231361 -6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.886310828178 -7000 ekin = 3.22418765752177 | erot = 2.72037570174023 | epot = -23.9458569915548 | etot = -18.0012936322928 -8000 ekin = 2.83204202112963 | erot = 2.67060276413777 | epot = -23.9211291529766 | etot = -18.4184843677092 -9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 -10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884566 - 10000 0.11824805 -1.4953627 0.013284973 -1.3157914 -0.00012999454 -Loop time of 0.32781 on 1 procs for 10000 steps with 16 atoms - -Performance: 26356.746 tau/day, 30505.493 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24211 | 0.24211 | 0.24211 | 0.0 | 73.86 -Bond | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 2.29 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.44 -Output | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.00 -Modify | 0.073331 | 0.073331 | 0.073331 | 0.0 | 22.37 -Other | | 0.003398 | | | 1.04 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 116 ave 116 max 116 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 116 -Ave neighs/atom = 7.25 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 3237d4849e..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 -2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 -3000 ekin = 3.26433550542939 | erot = 2.76107866472085 | epot = -24.2947953202752 | etot = -18.269381150125 -4000 ekin = 1.9203212531997 | erot = 2.13339438425299 | epot = -24.234098584123 | etot = -20.1803829466703 -5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 -6000 ekin = 2.18974627635306 | erot = 1.73271671162435 | epot = -24.1096616118305 | etot = -20.1871986238531 -7000 ekin = 2.65472853187395 | erot = 1.73258720631296 | epot = -24.0561118130561 | etot = -19.6687960748691 -8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 -9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 -10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 - 10000 0.10498994 -1.5020657 0.015857071 -1.3385665 -8.8930899e-05 -Loop time of 0.291642 on 4 procs for 10000 steps with 16 atoms - -Performance: 29625.313 tau/day, 34288.557 timesteps/s -96.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035026 | 0.1107 | 0.20674 | 28.3 | 37.96 -Bond | 0.00062203 | 0.0029532 | 0.0049176 | 3.6 | 1.01 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.016712 | 0.018041 | 0.01914 | 0.7 | 6.19 -Output | 5.0306e-05 | 5.424e-05 | 5.579e-05 | 0.0 | 0.02 -Modify | 0.0013862 | 0.020914 | 0.039594 | 11.7 | 7.17 -Other | | 0.139 | | | 47.65 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11 ave 14 max 8 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 46 ave 89 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 184 -Ave neighs/atom = 11.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 new file mode 100644 index 0000000000..bbd584163b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 @@ -0,0 +1,73 @@ +# LAMMPS data file +10 atoms +10 ellipsoids +8 bonds + +4 atom types +1 bond types + +# System size +-20.000000 20.000000 xlo xhi +-20.000000 20.000000 ylo yhi +-20.000000 20.000000 zlo zhi + +Masses + +1 1.0 +2 1.0 +3 1.0 +4 1.0 + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 -6.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 2 -4.860249842674776e-01 -3.518234140414736e-01 3.897628551303122e-01 1 1 1 +3 3 -1.874009511073395e-01 -5.699832309147915e-01 7.795257102606244e-01 1 1 1 +4 4 1.824198365552941e-01 -5.715968887521518e-01 1.169288565390937e+00 1 1 1 +5 1 4.829362784135484e-01 -3.560513319622209e-01 1.559051420521249e+00 1 1 1 +6 4 -4.829362784135484e-01 3.560513319622209e-01 1.559051420521249e+00 2 1 1 +7 1 -1.824198365552941e-01 5.715968887521516e-01 1.169288565390937e+00 2 1 1 +8 2 1.874009511073395e-01 5.699832309147913e-01 7.795257102606243e-01 2 1 1 +9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 +10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 + +# Atom-ID, translational velocity, angular momentum +Velocities + +1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +3 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +4 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +5 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +6 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +7 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +8 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +9 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +10 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 9.513258223252946e-01 0.000000000000000e+00 0.000000000000000e+00 3.081869234362515e-01 +3 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 8.100416404457962e-01 0.000000000000000e+00 0.000000000000000e+00 5.863723567357894e-01 +4 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 5.899012371043606e-01 0.000000000000000e+00 0.000000000000000e+00 8.074754054847398e-01 +5 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 3.123349185122326e-01 0.000000000000000e+00 0.000000000000000e+00 9.499720515246527e-01 +6 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 9.499720515246527e-01 -3.123349185122326e-01 -0.000000000000000e+00 +7 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 8.074754054847401e-01 -5.899012371043604e-01 0.000000000000000e+00 +8 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 5.863723567357896e-01 -8.100416404457959e-01 0.000000000000000e+00 +9 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 -3.081869234362514e-01 9.513258223252947e-01 0.000000000000000e+00 +10 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 1.110223024625157e-16 1.000000000000000e+00 -0.000000000000000e+00 + +# Bond topology +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 new file mode 100644 index 0000000000..51d6334f55 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -0,0 +1,79 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + +set atom * mass 1.0 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 + +#write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 new file mode 100644 index 0000000000..6b8b7161d5 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000113 secs + read_data CPU = 0.00275 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929618 | erot = 0.00193726360267488 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075466 | erot = 0.00770914672938582 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081549 | erot = 0.0171972328649101 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.0551283043509704 | erot = 0.0302085305548002 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715823 | erot = 0.0464820547541705 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.114331121546757 | erot = 0.0656980211282096 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.147653866561892 | erot = 0.0874894888755386 | epot = -14.860047097631 | etot = -14.6249037421936 +8000 ekin = 0.181602099560207 | erot = 0.111456095727703 | epot = -14.9179619375911 | etot = -14.6249037423032 +9000 ekin = 0.214852894725919 | erot = 0.137179311245174 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956033 | erot = 0.164238435218395 | epot = -15.0353693296648 | etot = -14.6249037424904 +11000 ekin = 0.274743080419051 | erot = 0.192226420003239 | epot = -15.0918732429829 | etot = -14.6249037425607 +12000 ekin = 0.2996471417657 | erot = 0.220764512146651 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860966 | erot = 0.249514690530541 | epot = -15.1948403520385 | etot = -14.624903742647 +14000 ekin = 0.33677373488436 | erot = 0.27818893373049 | epot = -15.2398664112793 | etot = -14.6249037426645 +15000 ekin = 0.348605413762901 | erot = 0.306554508009418 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097854 | erot = 0.334434770083744 | epot = -15.3153193418402 | etot = -14.6249037426586 +17000 ekin = 0.35908770105941 | erot = 0.361705441666512 | epot = -15.3456968853664 | etot = -14.6249037426405 +18000 ekin = 0.358203710992239 | erot = 0.388286889516313 | epot = -15.3713943431242 | etot = -14.6249037426156 +19000 ekin = 0.353668912555234 | erot = 0.414133518537107 | epot = -15.3927061736788 | etot = -14.6249037425864 +20000 ekin = 0.345865220775291 | erot = 0.439221805285432 | epot = -15.4099907686153 | etot = -14.6249037425546 +21000 ekin = 0.335201981146472 | erot = 0.463538642606515 | epot = -15.4236443662748 | etot = -14.6249037425218 +22000 ekin = 0.322105588834903 | erot = 0.487071492273063 | epot = -15.4340808235971 | etot = -14.6249037424892 +23000 ekin = 0.307010918596165 | erot = 0.509801406229371 | epot = -15.4417160672832 | etot = -14.6249037424577 +24000 ekin = 0.290352786033169 | erot = 0.531699400501692 | epot = -15.446955928963 | etot = -14.6249037424281 +25000 ekin = 0.272556500902037 | erot = 0.552726088759198 | epot = -15.4501863320622 | etot = -14.624903742401 +26000 ekin = 0.254027484079049 | erot = 0.572834017299018 | epot = -15.4517652437547 | etot = -14.6249037423766 +27000 ekin = 0.23514066521633 | erot = 0.591971851501221 | epot = -15.4520162590729 | etot = -14.6249037423553 +28000 ekin = 0.216230835846198 | erot = 0.610089455964333 | epot = -15.4512240341478 | etot = -14.6249037423373 +29000 ekin = 0.197585285158555 | erot = 0.627142960082633 | epot = -15.4496319875635 | etot = -14.6249037423223 +30000 ekin = 0.179439940173318 | erot = 0.643099062793407 | epot = -15.4474427452769 | etot = -14.6249037423102 +31000 ekin = 0.161979935826124 | erot = 0.657938056392308 | epot = -15.4448217345186 | etot = -14.6249037423001 +32000 ekin = 0.145345108983022 | erot = 0.671655297433962 | epot = -15.4419041487086 | etot = -14.6249037422916 +33000 ekin = 0.12964040034519 | erot = 0.684261083518556 | epot = -15.4388052261475 | etot = -14.6249037422838 +34000 ekin = 0.114950474500008 | erot = 0.695779112936504 | epot = -15.4356333297121 | etot = -14.6249037422756 +35000 ekin = 0.10135710346033 | erot = 0.706243888527894 | epot = -15.4325047342544 | etot = -14.6249037422662 +36000 ekin = 0.088957633457107 | erot = 0.715697403164625 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290652 | erot = 0.72418563863568 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.068303709154812 | erot = 0.731755309647473 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394706 | erot = 0.738451228922909 | epot = -15.4238026038659 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676979 | erot = 0.7443145576821 | epot = -15.4238018913318 | etot = -14.624903742182 +41000 ekin = 0.0510142787133839 | erot = 0.749382063190735 | epot = -15.4253000840641 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157636 | erot = 0.753686350478931 | epot = -15.428643249734 | etot = -14.6249037421393 +43000 ekin = 0.0519969858278391 | erot = 0.757256889238991 | epot = -15.4341576171885 | etot = -14.6249037421217 +44000 ekin = 0.0570968352184469 | erot = 0.760121540481399 | epot = -15.4421221178085 | etot = -14.6249037421087 +45000 ekin = 0.065532155346979 | erot = 0.762308219230476 | epot = -15.4527441166789 | etot = -14.6249037421014 +46000 ekin = 0.077391880036746 | erot = 0.763846321567568 | epot = -15.4661419437049 | etot = -14.6249037421006 +47000 ekin = 0.0926650518887463 | erot = 0.764767599959976 | epot = -15.4823363939546 | etot = -14.6249037421059 +48000 ekin = 0.111241466891021 | erot = 0.76510628368957 | epot = -15.5012514926977 | etot = -14.6249037421171 +49000 ekin = 0.132920935183101 | erot = 0.764898395951945 | epot = -15.5227230732685 | etot = -14.6249037421334 +50000 ekin = 0.157428432862297 | erot = 0.764180392178817 | epot = -15.5465125671951 | etot = -14.624903742154 +51000 ekin = 0.184431879186394 | erot = 0.762987403181186 | epot = -15.5723230245453 | etot = -14.6249037421777 +52000 ekin = 0.213559336999611 | erot = 0.761351471408957 | epot = -15.5998145506125 | etot = -14.6249037422039 +53000 ekin = 0.244412677541745 | erot = 0.759300175100897 | epot = -15.6286165948748 | etot = -14.6249037422322 +54000 ekin = 0.276574826726797 | erot = 0.756855909736049 | epot = -15.6583344787255 | etot = -14.6249037422626 +55000 ekin = 0.30960770869724 | erot = 0.754035838659133 | epot = -15.6885472896526 | etot = -14.6249037422962 +56000 ekin = 0.343038597242155 | erot = 0.750852192167397 | epot = -15.7187945317444 | etot = -14.6249037423348 +57000 ekin = 0.376334705011604 | erot = 0.747312289063754 | epot = -15.7485507364561 | etot = -14.6249037423808 +58000 ekin = 0.408870193943412 | erot = 0.743417624903535 | epot = -15.7771915612832 | etot = -14.6249037424363 +59000 ekin = 0.439895666476021 | erot = 0.739161690570186 | epot = -15.803961099549 | etot = -14.6249037425028 +60000 ekin = 0.468524372325726 | erot = 0.734526514748657 | epot = -15.8279546296536 | etot = -14.6249037425792 +61000 ekin = 0.493750804630799 | erot = 0.729479048550173 | epot = -15.8481335958428 | etot = -14.6249037426618 +62000 ekin = 0.514511417905549 | erot = 0.723968952963015 | epot = -15.8633841136119 | etot = -14.6249037427433 +63000 ekin = 0.529785687820656 | erot = 0.717929490923262 | epot = -15.8726189215586 | etot = -14.6249037428146 +64000 ekin = 0.538722043349821 | erot = 0.711282639870032 | epot = -15.874908426086 | etot = -14.6249037428661 +65000 ekin = 0.540763046401741 | erot = 0.703948378732647 | epot = -15.8696151680245 | etot = -14.6249037428901 +66000 ekin = 0.535742115226795 | erot = 0.69585678068686 | epot = -15.856502638796 | etot = -14.6249037428824 +67000 ekin = 0.523930969354056 | erot = 0.686960578434575 | epot = -15.8357952906315 | etot = -14.6249037428429 +68000 ekin = 0.506029704478054 | erot = 0.677245632040232 | epot = -15.8081790792936 | etot = -14.6249037427753 +69000 ekin = 0.483104826199992 | erot = 0.666737270644537 | epot = -15.774745839531 | etot = -14.6249037426865 +70000 ekin = 0.456490218293252 | erot = 0.655501536743317 | epot = -15.7368954976212 | etot = -14.6249037425847 +71000 ekin = 0.427669918862549 | erot = 0.643641521526345 | epot = -15.6962151828672 | etot = -14.6249037424783 +72000 ekin = 0.398160338931557 | erot = 0.631289876691081 | epot = -15.654353957998 | etot = -14.6249037423754 +73000 ekin = 0.369405258276815 | erot = 0.618599034382849 | epot = -15.6129080349415 | etot = -14.6249037422819 +74000 ekin = 0.342691749042209 | erot = 0.605730669564501 | epot = -15.5733261608092 | etot = -14.6249037422025 +75000 ekin = 0.31909052680686 | erot = 0.59284563490598 | epot = -15.5368399038529 | etot = -14.62490374214 +76000 ekin = 0.299420611427412 | erot = 0.580095163563671 | epot = -15.5044195170868 | etot = -14.6249037420957 +77000 ekin = 0.284235504574989 | erot = 0.567613716752661 | epot = -15.4767529633973 | etot = -14.6249037420697 +78000 ekin = 0.273826140866561 | erot = 0.555513536864305 | epot = -15.454243419792 | etot = -14.6249037420611 +79000 ekin = 0.268234635497613 | erot = 0.54388078034572 | epot = -15.4370191579124 | etot = -14.624903742069 +80000 ekin = 0.267272602906451 | erot = 0.532773036269929 | epot = -15.4249493812687 | etot = -14.6249037420923 +81000 ekin = 0.270538934182559 | erot = 0.522218059775773 | epot = -15.4176607360884 | etot = -14.6249037421301 +82000 ekin = 0.277434574359295 | erot = 0.512213638248342 | epot = -15.4145519547894 | etot = -14.6249037421818 +83000 ekin = 0.287175732620333 | erot = 0.50272864056942 | epot = -15.414808115436 | etot = -14.6249037422462 +84000 ekin = 0.298811175848678 | erot = 0.493705451301681 | epot = -15.4174203694717 | etot = -14.6249037423214 +85000 ekin = 0.311252369949697 | erot = 0.485064122067565 | epot = -15.4212202344211 | etot = -14.6249037424038 +86000 ekin = 0.323325626375984 | erot = 0.476708618161036 | epot = -15.424937987025 | etot = -14.624903742488 +87000 ekin = 0.333851795518747 | erot = 0.468535420697862 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758396 | erot = 0.460444399763919 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920001 | erot = 0.452351304178873 | epot = -15.4234148727693 | etot = -14.6249037426704 +90000 ekin = 0.346534667470265 | erot = 0.444200535918399 | epot = -15.4156389460718 | etot = -14.6249037426831 +91000 ekin = 0.342715665475867 | erot = 0.435976333753397 | epot = -15.4035957418967 | etot = -14.6249037426674 +92000 ekin = 0.3349227158513 | erot = 0.427710377227648 | epot = -15.3875368357071 | etot = -14.6249037426282 +93000 ekin = 0.323677844433752 | erot = 0.419484336039963 | epot = -15.3680659230484 | etot = -14.6249037425747 +94000 ekin = 0.30966978292125 | erot = 0.411426964072553 | epot = -15.3460004895119 | etot = -14.6249037425181 +95000 ekin = 0.293600014861622 | erot = 0.403706586473099 | epot = -15.3222103438021 | etot = -14.6249037424674 +96000 ekin = 0.276058284884091 | erot = 0.396520701306161 | epot = -15.2974827286175 | etot = -14.6249037424272 +97000 ekin = 0.25746445629565 | erot = 0.390084510982946 | epot = -15.2724527096753 | etot = -14.6249037423967 +98000 ekin = 0.238086767082953 | erot = 0.384619533405539 | epot = -15.2476100428595 | etot = -14.624903742371 +99000 ekin = 0.218116994125883 | erot = 0.380342481668092 | epot = -15.2233632181382 | etot = -14.6249037423442 +100000 ekin = 0.197764845956536 | erot = 0.377453964065333 | epot = -15.2001225523339 | etot = -14.624903742312 +101000 ekin = 0.177333852671335 | erot = 0.376126621697227 | epot = -15.1783642166414 | etot = -14.6249037422728 +102000 ekin = 0.157255732179445 | erot = 0.376493003927733 | epot = -15.1586524783356 | etot = -14.6249037422284 +103000 ekin = 0.138079925448889 | erot = 0.378634329970018 | epot = -15.1416179976015 | etot = -14.6249037421826 +104000 ekin = 0.120430234291316 | erot = 0.382571791335251 | epot = -15.1279057677665 | etot = -14.6249037421399 +105000 ekin = 0.10494672239352 | erot = 0.388261944551333 | epot = -15.118112409049 | etot = -14.6249037421041 +106000 ekin = 0.0922291289493497 | erot = 0.395597086392468 | epot = -15.11272995742 | etot = -14.6249037420782 +107000 ekin = 0.0827918191991084 | erot = 0.404410579138465 | epot = -15.112106140401 | etot = -14.6249037420634 +108000 ekin = 0.0770336430609741 | erot = 0.414486225075992 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.075221312117861 | erot = 0.425570202879186 | epot = -15.1256952570646 | etot = -14.6249037420675 +110000 ekin = 0.0774826364247882 | erot = 0.437383858086522 | epot = -15.1397702365965 | etot = -14.6249037420852 +111000 ekin = 0.0838057148048547 | erot = 0.449635759436015 | epot = -15.1583452163526 | etot = -14.6249037421117 +112000 ekin = 0.0940411317710077 | erot = 0.462031808376879 | epot = -15.1809766822946 | etot = -14.6249037421467 +113000 ekin = 0.107905661684195 | erot = 0.474282718869093 | epot = -15.2070921227426 | etot = -14.6249037421893 +114000 ekin = 0.124987416380568 | erot = 0.486108767327343 | epot = -15.2359999259468 | etot = -14.6249037422389 +115000 ekin = 0.14475347442169 | erot = 0.497242253023055 | epot = -15.2668994697394 | etot = -14.6249037422947 +116000 ekin = 0.166561593123301 | erot = 0.507428522971045 | epot = -15.2988938584499 | etot = -14.6249037423555 +117000 ekin = 0.189677527330859 | erot = 0.516426638198687 | epot = -15.3310079079495 | etot = -14.6249037424199 +118000 ekin = 0.213298790897302 | erot = 0.524010758771369 | epot = -15.3622132921543 | etot = -14.6249037424857 +119000 ekin = 0.23658457696156 | erot = 0.529973112381439 | epot = -15.3914614318934 | etot = -14.6249037425504 +120000 ekin = 0.25869030185824 | erot = 0.534129034925715 | epot = -15.4177230793952 | etot = -14.6249037426113 +121000 ekin = 0.278804196532859 | erot = 0.536324108799716 | epot = -15.4400320479982 | etot = -14.6249037426656 +122000 ekin = 0.296182819519396 | erot = 0.536442962870823 | epot = -15.4575295251008 | etot = -14.6249037427106 +123000 ekin = 0.310182446405815 | erot = 0.534418915104236 | epot = -15.4695051042542 | etot = -14.6249037427442 +124000 ekin = 0.320283972930007 | erot = 0.530243389137678 | epot = -15.4754311048322 | etot = -14.6249037427645 +125000 ekin = 0.326110081462184 | erot = 0.523973945236141 | epot = -15.474987769469 | etot = -14.6249037427707 +126000 ekin = 0.327434709614433 | erot = 0.515739832556637 | epot = -15.4680782849335 | etot = -14.6249037427625 +127000 ekin = 0.324186046690112 | erot = 0.505744172152634 | epot = -15.4548339615826 | etot = -14.6249037427399 +128000 ekin = 0.316445106703942 | erot = 0.49426218578474 | epot = -15.4356110351922 | etot = -14.6249037427035 +129000 ekin = 0.304442167762443 | erot = 0.481635256753056 | epot = -15.4109811671698 | etot = -14.6249037426543 +130000 ekin = 0.288552887156219 | erot = 0.468261006625427 | epot = -15.381717636375 | etot = -14.6249037425933 +131000 ekin = 0.269294696165104 | erot = 0.454579955598623 | epot = -15.3487783942857 | etot = -14.624903742522 +132000 ekin = 0.247322351785515 | erot = 0.44105966132284 | epot = -15.3132857555502 | etot = -14.6249037424419 +133000 ekin = 0.223419723871429 | erot = 0.428177456066543 | epot = -15.276500922293 | etot = -14.6249037423551 +134000 ekin = 0.198483666316777 | erot = 0.416402982921072 | epot = -15.2397903915022 | etot = -14.6249037422644 +135000 ekin = 0.173495806295108 | erot = 0.40618164100245 | epot = -15.2045811894712 | etot = -14.6249037421736 +136000 ekin = 0.149479658252647 | erot = 0.397919790440824 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996608 | erot = 0.391972186713592 | epot = -15.1443194057199 | etot = -14.6249037420097 +138000 ekin = 0.10831297052536 | erot = 0.388631700836367 | epot = -15.1218484133082 | etot = -14.6249037419464 +139000 ekin = 0.0928612988418002 | erot = 0.388121053034821 | epot = -15.1058860937783 | etot = -14.6249037419017 +140000 ekin = 0.0816456573910084 | erot = 0.390586148388801 | epot = -15.0971355476587 | etot = -14.6249037418789 +141000 ekin = 0.0749596349872437 | erot = 0.396090706683564 | epot = -15.0959540835505 | etot = -14.6249037418797 +142000 ekin = 0.0728085537690405 | erot = 0.404612196534891 | epot = -15.1023244922084 | etot = -14.6249037419044 +143000 ekin = 0.0749117535383842 | erot = 0.416039504837645 | epot = -15.1158550003269 | etot = -14.6249037419509 +144000 ekin = 0.0807320498020964 | erot = 0.43017313668478 | epot = -15.1358089285024 | etot = -14.6249037420156 +145000 ekin = 0.08952902558338 | erot = 0.446728893938156 | epot = -15.1611616616151 | etot = -14.6249037420935 +146000 ekin = 0.100429851263191 | erot = 0.465345829669622 | epot = -15.1906794231115 | etot = -14.6249037421787 +147000 ekin = 0.112509264558581 | erot = 0.485598823528122 | epot = -15.2230118303515 | etot = -14.6249037422648 +148000 ekin = 0.124869425792591 | erot = 0.507015469189552 | epot = -15.2567886373282 | etot = -14.6249037423461 +149000 ekin = 0.136710750658436 | erot = 0.529096273051187 | epot = -15.290710766127 | etot = -14.6249037424174 +150000 ekin = 0.147386480806171 | erot = 0.551336607352345 | epot = -15.323626830634 | etot = -14.6249037424755 +151000 ekin = 0.156436378416032 | erot = 0.573248570645276 | epot = -15.3545886915794 | etot = -14.6249037425181 +152000 ekin = 0.163597998371653 | erot = 0.594380933602923 | epot = -15.3828826745196 | etot = -14.624903742545 +153000 ekin = 0.168796920199611 | erot = 0.614335653334474 | epot = -15.4080363160912 | etot = -14.6249037425571 +154000 ekin = 0.172119667637745 | erot = 0.63277992909172 | epot = -15.4298033392862 | etot = -14.6249037425567 +155000 ekin = 0.173774602206285 | erot = 0.649453329865168 | epot = -15.448131674618 | etot = -14.6249037425466 +156000 ekin = 0.174046854480021 | erot = 0.664170048550552 | epot = -15.4631206455605 | etot = -14.62490374253 +157000 ekin = 0.173253451016122 | erot = 0.676816762702534 | epot = -15.4749739562284 | etot = -14.6249037425097 +158000 ekin = 0.171704281293749 | erot = 0.687346881268012 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443699862 | erot = 0.695772131173121 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014546 | erot = 0.702152502586509 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031702 | erot = 0.706585545944493 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471752 | erot = 0.709195914790859 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581485 | erot = 0.710125892129829 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972596 | erot = 0.709527441008927 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370669 | erot = 0.707556101121189 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191124 | erot = 0.704366832058078 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.155644496809548 | erot = 0.700111698658369 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988182 | erot = 0.694939119112873 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325456 | erot = 0.688994262094025 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937676 | erot = 0.682420091513849 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146822 | erot = 0.675358520304806 | epot = -15.4662798816825 | etot = -14.6249037422309 +172000 ekin = 0.172273671159511 | erot = 0.667951149520835 | epot = -15.4651285629069 | etot = -14.6249037422266 +173000 ekin = 0.180018623556049 | erot = 0.660339136127854 | epot = -15.4652615019149 | etot = -14.624903742231 +174000 ekin = 0.189056055744924 | erot = 0.65266185183192 | epot = -15.4666216498214 | etot = -14.6249037422445 +175000 ekin = 0.199056860650113 | erot = 0.645054167286172 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317552 | erot = 0.637642422787005 | epot = -15.4721168664013 | etot = -14.6249037422967 +177000 ekin = 0.220052442974625 | erot = 0.630539423737628 | epot = -15.4754956090443 | etot = -14.6249037423321 +178000 ekin = 0.229904071991194 | erot = 0.623839102439311 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427982 | erot = 0.617611757777875 | epot = -15.4810476146108 | etot = -14.624903742405 +180000 ekin = 0.245419064060292 | erot = 0.611900922402653 | epot = -15.4822237288957 | etot = -14.6249037424328 +181000 ekin = 0.250203926055771 | erot = 0.606722796615248 | epot = -15.4818304651186 | etot = -14.6249037424476 +182000 ekin = 0.252761402919565 | erot = 0.602068750131856 | epot = -15.4797338954959 | etot = -14.6249037424445 +183000 ekin = 0.253262634974054 | erot = 0.597910660168588 | epot = -15.4760770375641 | etot = -14.6249037424214 +184000 ekin = 0.252195762131878 | erot = 0.594208023726969 | epot = -15.4713075282387 | etot = -14.6249037423799 +185000 ekin = 0.250326113306321 | erot = 0.59091517967259 | epot = -15.4661450353052 | etot = -14.6249037423263 +186000 ekin = 0.248586758541649 | erot = 0.587986907734566 | epot = -15.4614774085478 | etot = -14.6249037422716 +187000 ekin = 0.247909630265846 | erot = 0.585381224303701 | epot = -15.4581945967982 | etot = -14.6249037422286 +188000 ekin = 0.2490290523945 | erot = 0.583059148733781 | epot = -15.4569919433378 | etot = -14.6249037422095 +189000 ekin = 0.252303803181127 | erot = 0.580982165409763 | epot = -15.4581897108128 | etot = -14.6249037422219 +190000 ekin = 0.25760376351551 | erot = 0.579108718145144 | epot = -15.4616162239281 | etot = -14.6249037422675 +191000 ekin = 0.264292655598098 | erot = 0.577391223758838 | epot = -15.4665876216975 | etot = -14.6249037423406 +192000 ekin = 0.271315385056409 | erot = 0.575774831089113 | epot = -15.4719939585751 | etot = -14.6249037424296 +193000 ekin = 0.277374539132748 | erot = 0.574198584868256 | epot = -15.4764768665202 | etot = -14.6249037425192 +194000 ekin = 0.281161076019677 | erot = 0.572598913484698 | epot = -15.478663732098 | etot = -14.6249037425936 +195000 ekin = 0.281592637347121 | erot = 0.570914645865623 | epot = -15.4774110258523 | etot = -14.6249037426396 +196000 ekin = 0.278011867235596 | erot = 0.569092314484759 | epot = -15.4720079243693 | etot = -14.624903742649 +197000 ekin = 0.270307527592762 | erot = 0.567090473639989 | epot = -15.4623017438531 | etot = -14.6249037426204 +198000 ekin = 0.258940359975855 | erot = 0.564882125458807 | epot = -15.4487262279927 | etot = -14.6249037425581 +199000 ekin = 0.244877476699234 | erot = 0.562454912721902 | epot = -15.4322361318925 | etot = -14.6249037424713 +200000 ekin = 0.229456931018641 | erot = 0.559809284042077 | epot = -15.4141699574324 | etot = -14.6249037423716 +201000 ekin = 0.214214012278847 | erot = 0.556955381706859 | epot = -15.3960731362566 | etot = -14.6249037422709 +202000 ekin = 0.200701376135036 | erot = 0.553909032488863 | epot = -15.3795141508034 | etot = -14.6249037421795 +203000 ekin = 0.190329688710817 | erot = 0.550687503827512 | epot = -15.3659209346435 | etot = -14.6249037421052 +204000 ekin = 0.184246973275337 | erot = 0.547306655840007 | epot = -15.356457371168 | etot = -14.6249037420527 +205000 ekin = 0.183262973705813 | erot = 0.543779043729278 | epot = -15.3519457594592 | etot = -14.6249037420241 +206000 ekin = 0.187816949073515 | erot = 0.540113432736619 | epot = -15.3528341238291 | etot = -14.624903742019 +207000 ekin = 0.197980929490512 | erot = 0.536315658388676 | epot = -15.3592003299145 | etot = -14.6249037420353 +208000 ekin = 0.213487612677366 | erot = 0.53239049820727 | epot = -15.3707818529549 | etot = -14.6249037420703 +209000 ekin = 0.233772362712521 | erot = 0.528344018725095 | epot = -15.3870201235584 | etot = -14.6249037421208 +210000 ekin = 0.258021408692355 | erot = 0.524185756556833 | epot = -15.4071109074329 | etot = -14.6249037421837 +211000 ekin = 0.285222208429996 | erot = 0.519930104708342 | epot = -15.4300560553942 | etot = -14.6249037422558 +212000 ekin = 0.314215813604987 | erot = 0.515596398128489 | epot = -15.454715954067 | etot = -14.6249037423335 +213000 ekin = 0.343753634043937 | erot = 0.511207450608882 | epot = -15.4798648270658 | etot = -14.624903742413 +214000 ekin = 0.372561594270316 | erot = 0.506786560075337 | epot = -15.5042518968352 | etot = -14.6249037424895 +215000 ekin = 0.399412456462858 | erot = 0.502353347158712 | epot = -15.5266695461799 | etot = -14.6249037425583 +216000 ekin = 0.423202666203616 | erot = 0.497919155944113 | epot = -15.5460255647623 | etot = -14.6249037426146 +217000 ekin = 0.443025226540025 | erot = 0.493483013679004 | epot = -15.5614119828738 | etot = -14.6249037426548 +218000 ekin = 0.458227302378849 | erot = 0.489029294856436 | epot = -15.5721603399122 | etot = -14.6249037426769 +219000 ekin = 0.46844301918404 | erot = 0.484528125251435 | epot = -15.5778748871159 | etot = -14.6249037426804 +220000 ekin = 0.473598483116685 | erot = 0.479939108990801 | epot = -15.5784413347739 | etot = -14.6249037426664 +221000 ekin = 0.473894168318713 | erot = 0.475218183432529 | epot = -15.5740160943878 | etot = -14.6249037426366 +222000 ekin = 0.46977401404952 | erot = 0.470326483973494 | epot = -15.565004240616 | etot = -14.624903742593 +223000 ekin = 0.461887320397438 | erot = 0.465239349169368 | epot = -15.552030412105 | etot = -14.6249037425382 +224000 ekin = 0.45104133642262 | erot = 0.459953336121611 | epot = -15.5358984150202 | etot = -14.624903742476 +225000 ekin = 0.438137198422833 | erot = 0.454489515561399 | epot = -15.5175304563959 | etot = -14.6249037424116 +226000 ekin = 0.424086332826247 | erot = 0.448892294163513 | epot = -15.4978823693413 | etot = -14.6249037423516 +227000 ekin = 0.409717105195145 | erot = 0.443224250669953 | epot = -15.4778450981665 | etot = -14.6249037423014 +228000 ekin = 0.395692916861505 | erot = 0.437558473222737 | epot = -15.4581551323492 | etot = -14.6249037422649 +229000 ekin = 0.382463318564619 | erot = 0.431970318931211 | epot = -15.4393373797385 | etot = -14.6249037422426 +230000 ekin = 0.370258116730603 | erot = 0.426530223272752 | epot = -15.421692082236 | etot = -14.6249037422326 +231000 ekin = 0.359118625017489 | erot = 0.421298440292615 | epot = -15.4053208075415 | etot = -14.6249037422314 +232000 ekin = 0.348949729121418 | erot = 0.416321816462733 | epot = -15.3901752878198 | etot = -14.6249037422357 +233000 ekin = 0.339575284188205 | erot = 0.411632247273789 | epot = -15.3761112737045 | etot = -14.6249037422425 +234000 ekin = 0.330784909163314 | erot = 0.407246384303571 | epot = -15.362935035717 | etot = -14.6249037422501 +235000 ekin = 0.322367248495157 | erot = 0.403166248673602 | epot = -15.350437239426 | etot = -14.6249037422572 +236000 ekin = 0.314129851889501 | erot = 0.399380677843556 | epot = -15.3384142719966 | etot = -14.6249037422635 +237000 ekin = 0.305908300164827 | erot = 0.395867600047935 | epot = -15.3266796424818 | etot = -14.624903742269 +238000 ekin = 0.297568064657773 | erot = 0.39259715720464 | epot = -15.3150689641361 | etot = -14.6249037422737 +239000 ekin = 0.289002756414808 | erot = 0.389535643317172 | epot = -15.3034421420093 | etot = -14.6249037422773 +240000 ekin = 0.280132201614557 | erot = 0.386650129641611 | epot = -15.291686073536 | etot = -14.6249037422798 +241000 ekin = 0.270903172980175 | erot = 0.383913574227223 | epot = -15.2797204894877 | etot = -14.6249037422803 +242000 ekin = 0.261294311101929 | erot = 0.381310019034114 | epot = -15.2675080724141 | etot = -14.624903742278 +243000 ekin = 0.251325265433967 | erot = 0.378839435319614 | epot = -15.255068443025 | etot = -14.6249037422714 +244000 ekin = 0.241068460184099 | erot = 0.376521662813181 | epot = -15.2424938652571 | etot = -14.6249037422598 +245000 ekin = 0.230660579660543 | erot = 0.374398842117411 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855077 | erot = 0.372535772164605 | epot = -15.2177496912391 | etot = -14.6249037422194 +247000 ekin = 0.21029792040831 | erot = 0.371017759432739 | epot = -15.2062194220324 | etot = -14.6249037421913 +248000 ekin = 0.200966973970282 | erot = 0.369945779906298 | epot = -15.1958164960366 | etot = -14.62490374216 +249000 ekin = 0.19270275205643 | erot = 0.369429135338942 | epot = -15.1870356295232 | etot = -14.6249037421279 +250000 ekin = 0.18590352409262 | erot = 0.369576201101644 | epot = -15.1803834672921 | etot = -14.6249037420978 +251000 ekin = 0.180945546219597 | erot = 0.370484246994953 | epot = -15.1763335352872 | etot = -14.6249037420727 +252000 ekin = 0.178147956309677 | erot = 0.372229589272508 | epot = -15.1752812876371 | etot = -14.624903742055 +253000 ekin = 0.177743031465493 | erot = 0.374859230993345 | epot = -15.1775060045052 | etot = -14.6249037420463 +254000 ekin = 0.179856300055144 | erot = 0.378385037101541 | epot = -15.1831450792041 | etot = -14.6249037420475 +255000 ekin = 0.184498455786623 | erot = 0.382781080046676 | epot = -15.1921832778916 | etot = -14.6249037420583 +256000 ekin = 0.191568141873245 | erot = 0.387983970946509 | epot = -15.2044558548979 | etot = -14.6249037420781 +257000 ekin = 0.200862084874684 | erot = 0.39389562099413 | epot = -15.2196614479746 | etot = -14.6249037421058 +258000 ekin = 0.212087875567067 | erot = 0.400387498987617 | epot = -15.2373791166953 | etot = -14.6249037421406 +259000 ekin = 0.22487530619229 | erot = 0.407305396776974 | epot = -15.2570844451511 | etot = -14.6249037421818 +260000 ekin = 0.238784314763371 | erot = 0.414473950040919 | epot = -15.2781620070334 | etot = -14.6249037422291 +261000 ekin = 0.253310397642053 | erot = 0.42170059668304 | epot = -15.2999147366073 | etot = -14.6249037422822 +262000 ekin = 0.267890750412286 | erot = 0.428779149459046 | epot = -15.3215736422117 | etot = -14.6249037423403 +263000 ekin = 0.281915541777785 | erot = 0.435493571930371 | epot = -15.3423128561102 | etot = -14.6249037424021 +264000 ekin = 0.294748319449044 | erot = 0.441622773940652 | epot = -15.3612748358547 | etot = -14.624903742465 +265000 ekin = 0.305757851305137 | erot = 0.446947232466447 | epot = -15.3776088262971 | etot = -14.6249037425255 +266000 ekin = 0.314361275702132 | erot = 0.451257984268096 | epot = -15.3905230025497 | etot = -14.6249037425794 +267000 ekin = 0.320075758813841 | erot = 0.454368036195507 | epot = -15.3993475376314 | etot = -14.624903742622 +268000 ekin = 0.322573111285627 | erot = 0.456125517716869 | epot = -15.403602371651 | etot = -14.6249037426485 +269000 ekin = 0.321728949456794 | erot = 0.456427019949868 | epot = -15.403059712062 | etot = -14.6249037426553 +270000 ekin = 0.31765519820333 | erot = 0.45522869606994 | epot = -15.3977876369143 | etot = -14.624903742641 +271000 ekin = 0.310703151367432 | erot = 0.452552178355822 | epot = -15.3881590723309 | etot = -14.6249037426077 +272000 ekin = 0.301426233536413 | erot = 0.448482664562071 | epot = -15.3748126406594 | etot = -14.6249037425609 +273000 ekin = 0.290499502093209 | erot = 0.443158007811074 | epot = -15.3585612524138 | etot = -14.6249037425095 +274000 ekin = 0.278606962226069 | erot = 0.436750209657617 | epot = -15.3402609143468 | etot = -14.6249037424631 +275000 ekin = 0.26632348034077 | erot = 0.429443553158618 | epot = -15.3206707759287 | etot = -14.6249037424293 +276000 ekin = 0.254026977158081 | erot = 0.421415402004818 | epot = -15.3003461215739 | etot = -14.624903742411 +277000 ekin = 0.241871064453538 | erot = 0.412825312322111 | epot = -15.2796001191811 | etot = -14.6249037424054 +278000 ekin = 0.229828041579721 | erot = 0.403815416629946 | epot = -15.2585472006151 | etot = -14.6249037424054 +279000 ekin = 0.217786141146189 | erot = 0.394521119096963 | epot = -15.2372110026452 | etot = -14.624903742402 +280000 ekin = 0.205666064593732 | erot = 0.38508770303191 | epot = -15.2156575100133 | etot = -14.6249037423876 +281000 ekin = 0.19351860427424 | erot = 0.375686870762611 | epot = -15.194109217395 | etot = -14.6249037423581 +282000 ekin = 0.181576720747694 | erot = 0.366527860021383 | epot = -15.1730083230829 | etot = -14.6249037423139 +283000 ekin = 0.170254050626048 | erot = 0.357859944223912 | epot = -15.1530177371086 | etot = -14.6249037422586 +284000 ekin = 0.16009863107041 | erot = 0.349965713705531 | epot = -15.1349680869742 | etot = -14.6249037421982 +285000 ekin = 0.151720356670754 | erot = 0.343146625519695 | epot = -15.1197707243297 | etot = -14.6249037421393 +286000 ekin = 0.145712559183906 | erot = 0.337703485420487 | epot = -15.1083197866921 | etot = -14.6249037420877 +287000 ekin = 0.142584250545045 | erot = 0.33391483609244 | epot = -15.1014028286853 | etot = -14.6249037420479 +288000 ekin = 0.14271294134083 | erot = 0.33201595204223 | epot = -15.0996326354053 | etot = -14.6249037420222 +289000 ekin = 0.146320998448773 | erot = 0.332180585089635 | epot = -15.1034053255502 | etot = -14.6249037420118 +290000 ekin = 0.153472816921521 | erot = 0.334506983378674 | epot = -15.1128835423164 | etot = -14.6249037420162 +291000 ekin = 0.16408646566307 | erot = 0.339009144348004 | epot = -15.1279993520452 | etot = -14.6249037420341 +292000 ekin = 0.177952173600894 | erot = 0.345613807734655 | epot = -15.1484697233998 | etot = -14.6249037420642 +293000 ekin = 0.194750859969321 | erot = 0.354163344443058 | epot = -15.1738179465174 | etot = -14.624903742105 +294000 ekin = 0.214068309159694 | erot = 0.364424408222029 | epot = -15.2033964595369 | etot = -14.6249037421551 +295000 ekin = 0.23540371040359 | erot = 0.376101928511103 | epot = -15.2364093811279 | etot = -14.6249037422133 +296000 ekin = 0.258174229753498 | erot = 0.388857685536646 | epot = -15.2719356575678 | etot = -14.6249037422776 +297000 ekin = 0.281719360135706 | erot = 0.402332315571764 | epot = -15.3089554180538 | etot = -14.6249037423463 +298000 ekin = 0.305309684523697 | erot = 0.416169191335652 | epot = -15.3463826182759 | etot = -14.6249037424165 +299000 ekin = 0.328164426016654 | erot = 0.430038291827268 | epot = -15.3831064603292 | etot = -14.6249037424853 +300000 ekin = 0.349480947255048 | erot = 0.443657997414315 | epot = -15.4180426872181 | etot = -14.6249037425488 +301000 ekin = 0.368477349759193 | erot = 0.456812763608568 | epot = -15.4501938559701 | etot = -14.6249037426023 +302000 ekin = 0.384446573101124 | erot = 0.469364841860938 | epot = -15.4787151576043 | etot = -14.6249037426422 +303000 ekin = 0.396817065634558 | erot = 0.481258609604811 | epot = -15.5029794179039 | etot = -14.6249037426646 +304000 ekin = 0.405211709647007 | erot = 0.492516637287636 | epot = -15.5226320896017 | etot = -14.624903742667 +305000 ekin = 0.409494186865868 | erot = 0.503227368870062 | epot = -15.5376252983853 | etot = -14.6249037426493 +306000 ekin = 0.409791521882642 | erot = 0.513525227982917 | epot = -15.5482204924792 | etot = -14.6249037426137 +307000 ekin = 0.406484029567507 | erot = 0.523565033268454 | epot = -15.5549528054007 | etot = -14.6249037425647 +308000 ekin = 0.400159443093576 | erot = 0.533493670193517 | epot = -15.5585568557963 | etot = -14.6249037425092 +309000 ekin = 0.391535685673409 | erot = 0.543422788904487 | epot = -15.5598622170328 | etot = -14.6249037424549 +310000 ekin = 0.381364662749467 | erot = 0.553406603763533 | epot = -15.559675008922 | etot = -14.624903742409 +311000 ekin = 0.370335174700701 | erot = 0.563428434509133 | epot = -15.5586673515868 | etot = -14.624903742377 +312000 ekin = 0.358994462073939 | erot = 0.573398378860855 | epot = -15.5572965832959 | etot = -14.6249037423611 +313000 ekin = 0.347704062021925 | erot = 0.583162598674903 | epot = -15.5557704030573 | etot = -14.6249037423605 +314000 ekin = 0.33663740290675 | erot = 0.592522528333923 | epot = -15.5540636736116 | etot = -14.6249037423709 +315000 ekin = 0.325816357219143 | erot = 0.601260411441213 | epot = -15.5519805110473 | etot = -14.6249037423869 +316000 ekin = 0.31517501281672 | erot = 0.60916645196768 | epot = -15.5492452071863 | etot = -14.6249037424019 +317000 ekin = 0.304633856553889 | erot = 0.616062831072119 | epot = -15.5456004300365 | etot = -14.6249037424105 +318000 ekin = 0.294167456686821 | erot = 0.621820866636781 | epot = -15.5408920657325 | etot = -14.6249037424089 +319000 ekin = 0.283852816310689 | erot = 0.626369338624031 | epot = -15.5351258973307 | etot = -14.6249037423959 +320000 ekin = 0.273891844373646 | erot = 0.62969394858388 | epot = -15.5284895353295 | etot = -14.624903742372 +321000 ekin = 0.264607615830763 | erot = 0.631829520445007 | epot = -15.5213408786157 | etot = -14.6249037423399 +322000 ekin = 0.256418665980724 | erot = 0.632847556381818 | epot = -15.5141699646656 | etot = -14.6249037423031 +323000 ekin = 0.249797892887888 | erot = 0.632842055921319 | epot = -15.5075436910747 | etot = -14.6249037422655 +324000 ekin = 0.245223011939643 | erot = 0.631916211662829 | epot = -15.5020429658332 | etot = -14.6249037422308 +325000 ekin = 0.243124676660885 | erot = 0.630171930979599 | epot = -15.4982003498433 | etot = -14.6249037422029 +326000 ekin = 0.243837159968202 | erot = 0.62770331019607 | epot = -15.4964442123487 | etot = -14.6249037421844 +327000 ekin = 0.247555458534598 | erot = 0.624594349329564 | epot = -15.4970535500418 | etot = -14.6249037421777 +328000 ekin = 0.254302069317208 | erot = 0.620920422826662 | epot = -15.5001262343276 | etot = -14.6249037421837 +329000 ekin = 0.263906382978448 | erot = 0.616752378549749 | epot = -15.5055625037309 | etot = -14.6249037422027 +330000 ekin = 0.275999298196581 | erot = 0.612161709808553 | epot = -15.513064750239 | etot = -14.6249037422339 +331000 ekin = 0.290024872454518 | erot = 0.6072251384784 | epot = -15.5221537532081 | etot = -14.6249037422752 +332000 ekin = 0.305269328205317 | erot = 0.602027230533175 | epot = -15.5322003010622 | etot = -14.6249037423237 +333000 ekin = 0.32090561137506 | erot = 0.59666030333851 | epot = -15.5424696570894 | etot = -14.6249037423759 +334000 ekin = 0.336049438962957 | erot = 0.59122171045733 | epot = -15.5521748918481 | etot = -14.6249037424278 +335000 ekin = 0.349821102707528 | erot = 0.585809355783074 | epot = -15.5605342009664 | etot = -14.6249037424758 +336000 ekin = 0.361406827299004 | erot = 0.580516763971273 | epot = -15.5668273337865 | etot = -14.6249037425162 +337000 ekin = 0.370114335989199 | erot = 0.575429096256477 | epot = -15.570447174792 | etot = -14.6249037425463 +338000 ekin = 0.375418963131835 | erot = 0.570621177508979 | epot = -15.5709438832047 | etot = -14.6249037425639 +339000 ekin = 0.376998306684161 | erot = 0.566157982091391 | epot = -15.5680600313428 | etot = -14.6249037425673 +340000 ekin = 0.374754278532076 | erot = 0.562097189039027 | epot = -15.561755210127 | etot = -14.6249037425559 +341000 ekin = 0.368821588409674 | erot = 0.558493134368603 | epot = -15.5522184653082 | etot = -14.6249037425299 +342000 ekin = 0.359561251230654 | erot = 0.555400700218385 | epot = -15.5398656939398 | etot = -14.6249037424907 +343000 ekin = 0.347537853254552 | erot = 0.552877785918206 | epot = -15.5253193816135 | etot = -14.6249037424408 +344000 ekin = 0.333480374963866 | erot = 0.5509852684009 | epot = -15.5093693857484 | etot = -14.6249037423837 +345000 ekin = 0.318228359784356 | erot = 0.549783918348281 | epot = -15.4929160204566 | etot = -14.6249037423239 +346000 ekin = 0.302667555547469 | erot = 0.549328430110417 | epot = -15.4768997279243 | etot = -14.6249037422664 +347000 ekin = 0.28766105744341 | erot = 0.549659363310447 | epot = -15.4622241629696 | etot = -14.6249037422157 +348000 ekin = 0.273982878354205 | erot = 0.550794243902763 | epot = -15.4496808644331 | etot = -14.6249037421761 +349000 ekin = 0.262260631617843 | erot = 0.552719272009514 | epot = -15.439883645778 | etot = -14.6249037421507 +350000 ekin = 0.252932884528192 | erot = 0.555383042233133 | epot = -15.4332196689026 | etot = -14.6249037421413 +351000 ekin = 0.246225113234617 | erot = 0.55869341876511 | epot = -15.4298222741477 | etot = -14.624903742148 +352000 ekin = 0.242146418558379 | erot = 0.562518344425243 | epot = -15.4295685051533 | etot = -14.6249037421697 +353000 ekin = 0.240507191582831 | erot = 0.566690733134613 | epot = -15.4321016669209 | etot = -14.6249037422035 +354000 ekin = 0.240955911174275 | erot = 0.571016874087082 | epot = -15.4368765275071 | etot = -14.6249037422458 +355000 ekin = 0.243030568944454 | erot = 0.575286990707861 | epot = -15.4432213019444 | etot = -14.624903742292 +356000 ekin = 0.246218336341954 | erot = 0.579286102670435 | epot = -15.4504081813504 | etot = -14.6249037423381 +357000 ekin = 0.250015504867581 | erot = 0.58280308408374 | epot = -15.4577223313315 | etot = -14.6249037423802 +358000 ekin = 0.253980003728839 | erot = 0.585636256510467 | epot = -15.4645200026551 | etot = -14.6249037424158 +359000 ekin = 0.257771924238821 | erot = 0.587595069854197 | epot = -15.4702707365363 | etot = -14.6249037424433 +360000 ekin = 0.261178006692924 | erot = 0.588498175296143 | epot = -15.4745799244512 | etot = -14.6249037424621 +361000 ekin = 0.264121303804436 | erot = 0.588169931158563 | epot = -15.4771949774355 | etot = -14.6249037424725 +362000 ekin = 0.26665626894814 | erot = 0.586437607933123 | epot = -15.4779976193568 | etot = -14.6249037424755 +363000 ekin = 0.268947338174106 | erot = 0.583131261384995 | epot = -15.4769823420322 | etot = -14.6249037424731 +364000 ekin = 0.271226723299596 | erot = 0.578087502910441 | epot = -15.4742179686788 | etot = -14.6249037424688 +365000 ekin = 0.273728224388818 | erot = 0.571157191000725 | epot = -15.469789157857 | etot = -14.6249037424674 +366000 ekin = 0.27660157052003 | erot = 0.562216266683608 | epot = -15.4637215796777 | etot = -14.624903742474 +367000 ekin = 0.279824898676208 | erot = 0.551178529879214 | epot = -15.4559071710475 | etot = -14.6249037424921 +368000 ekin = 0.283144751011421 | erot = 0.538009090150606 | epot = -15.446057583683 | etot = -14.624903742521 +369000 ekin = 0.286073979195429 | erot = 0.522737270878628 | epot = -15.43371499263 | etot = -14.6249037425559 +370000 ekin = 0.287962637923178 | erot = 0.50546765170011 | epot = -15.4183340322108 | etot = -14.6249037425875 +371000 ekin = 0.288129562576893 | erot = 0.486387667907303 | epot = -15.3994209730894 | etot = -14.6249037426052 +372000 ekin = 0.286016270828215 | erot = 0.465769998081936 | epot = -15.3766900115109 | etot = -14.6249037426008 +373000 ekin = 0.281314492917267 | erot = 0.443968246943336 | epot = -15.3501864824312 | etot = -14.6249037425706 +374000 ekin = 0.274029637541304 | erot = 0.421405384813941 | epot = -15.3203387648723 | etot = -14.6249037425171 +375000 ekin = 0.264468317323927 | erot = 0.398555847613352 | epot = -15.2879279073837 | etot = -14.6249037424464 +376000 ekin = 0.253165169267974 | erot = 0.375923572596667 | epot = -15.2539924842319 | etot = -14.6249037423673 +377000 ekin = 0.240780733674519 | erot = 0.354018931407049 | epot = -15.2197034073693 | etot = -14.6249037422878 +378000 ekin = 0.228003530692849 | erot = 0.333337224177657 | epot = -15.1862444970844 | etot = -14.6249037422138 +379000 ekin = 0.215478669427367 | erot = 0.314340303318035 | epot = -15.1547227148943 | etot = -14.6249037421489 +380000 ekin = 0.203769466320298 | erot = 0.297441561967809 | epot = -15.1261147703827 | etot = -14.6249037420946 +381000 ekin = 0.193344913038602 | erot = 0.282993579610754 | epot = -15.1012422347007 | etot = -14.6249037420513 +382000 ekin = 0.1845790971167 | erot = 0.271277560103436 | epot = -15.0807603992401 | etot = -14.62490374202 +383000 ekin = 0.177749902922622 | erot = 0.26249431847454 | epot = -15.0651479633984 | etot = -14.6249037420012 +384000 ekin = 0.173031383434508 | erot = 0.256757595375745 | epot = -15.0546927208059 | etot = -14.6249037419956 +385000 ekin = 0.170483112154869 | erot = 0.254091341095724 | epot = -15.049478195254 | etot = -14.6249037420034 +386000 ekin = 0.170046361592442 | erot = 0.254432809989109 | epot = -15.0493829136049 | etot = -14.6249037420233 +387000 ekin = 0.171558026227206 | erot = 0.257642587604648 | epot = -15.0541043558835 | etot = -14.6249037420517 +388000 ekin = 0.174787865439128 | erot = 0.263521131370077 | epot = -15.0632127388927 | etot = -14.6249037420835 +389000 ekin = 0.179494526901848 | erot = 0.271829477565643 | epot = -15.0762277465811 | etot = -14.6249037421136 +390000 ekin = 0.185484901052496 | erot = 0.282310127810724 | epot = -15.0926987710012 | etot = -14.624903742138 +391000 ekin = 0.192654775276086 | erot = 0.294703495236184 | epot = -15.1122620126683 | etot = -14.624903742156 +392000 ekin = 0.200990711955861 | erot = 0.308756153372879 | epot = -15.1346506074993 | etot = -14.6249037421705 +393000 ekin = 0.210524629688573 | erot = 0.324219483681282 | epot = -15.1596478555577 | etot = -14.6249037421878 +394000 ekin = 0.22125039811835 | erot = 0.340840530849664 | epot = -15.1869946711827 | etot = -14.6249037422146 +395000 ekin = 0.233028912153826 | erot = 0.358349828151301 | epot = -15.2162824825616 | etot = -14.6249037422565 +396000 ekin = 0.2455168348482 | erot = 0.376452447324096 | epot = -15.2468730244869 | etot = -14.6249037423146 +397000 ekin = 0.25814964628924 | erot = 0.394827815017667 | epot = -15.2778812036919 | etot = -14.624903742385 +398000 ekin = 0.270192540270399 | erot = 0.4131410333725 | epot = -15.3082373161018 | etot = -14.6249037424589 +399000 ekin = 0.280849396853854 | erot = 0.431064534842813 | epot = -15.3368176742223 | etot = -14.6249037425256 +400000 ekin = 0.289399657315509 | erot = 0.448305349545533 | epot = -15.3626087494363 | etot = -14.6249037425752 +401000 ekin = 0.295323233787914 | erot = 0.464631356382232 | epot = -15.3848583327717 | etot = -14.6249037426015 +402000 ekin = 0.298377750401429 | erot = 0.479890206670972 | epot = -15.4031716996757 | etot = -14.6249037426033 +403000 ekin = 0.298608046776847 | erot = 0.494016844836358 | epot = -15.4175286341982 | etot = -14.624903742585 +404000 ekin = 0.296288720276099 | erot = 0.507028747324982 | epot = -15.4282212101551 | etot = -14.624903742554 +405000 ekin = 0.29181945089068 | erot = 0.519011022290344 | epot = -15.4357342157007 | etot = -14.6249037425197 +406000 ekin = 0.285604695316787 | erot = 0.530095491696252 | epot = -15.440603929503 | etot = -14.62490374249 +407000 ekin = 0.27795179501284 | erot = 0.540438449781457 | epot = -15.4432939872644 | etot = -14.6249037424701 +408000 ekin = 0.269015012492725 | erot = 0.550201084797105 | epot = -15.4441198397503 | etot = -14.6249037424605 +409000 ekin = 0.258799683406998 | erot = 0.559535019811799 | epot = -15.4432384456764 | etot = -14.6249037424576 +410000 ekin = 0.247223943172304 | erot = 0.568573648692186 | epot = -15.4407013343195 | etot = -14.624903742455 +411000 ekin = 0.234219542826644 | erot = 0.577428429926533 | epot = -15.4365517151989 | etot = -14.6249037424457 +412000 ekin = 0.219842320368382 | erot = 0.5861883861288 | epot = -15.4309344489209 | etot = -14.6249037424237 +413000 ekin = 0.204359948374925 | erot = 0.594920843620856 | epot = -15.4241845343826 | etot = -14.6249037423868 +414000 ekin = 0.188290368309528 | erot = 0.603671832826723 | epot = -15.4168659434726 | etot = -14.6249037423363 +415000 ekin = 0.17237708181679 | erot = 0.612465324291743 | epot = -15.4097461483867 | etot = -14.6249037422781 +416000 ekin = 0.157503657630917 | erot = 0.621301324615619 | epot = -15.4037087244673 | etot = -14.6249037422208 +417000 ekin = 0.144565276806003 | erot = 0.630153567596961 | epot = -15.3996225865765 | etot = -14.6249037421735 +418000 ekin = 0.134326161306162 | erot = 0.638967960411851 | epot = -15.3981978638625 | etot = -14.6249037421445 +419000 ekin = 0.127295713866961 | erot = 0.647663024756136 | epot = -15.3998624807615 | etot = -14.6249037421384 +420000 ekin = 0.123652074078926 | erot = 0.656133267678405 | epot = -15.404689083913 | etot = -14.6249037421557 +421000 ekin = 0.123230332545423 | erot = 0.664256043547052 | epot = -15.4123901182846 | etot = -14.6249037421921 +422000 ekin = 0.125576493084645 | erot = 0.671901405101299 | epot = -15.4223816404261 | etot = -14.6249037422401 +423000 ekin = 0.130051930466291 | erot = 0.678943694027994 | epot = -15.4338993667851 | etot = -14.6249037422908 +424000 ekin = 0.135961143238941 | erot = 0.68527308622734 | epot = -15.4461379718019 | etot = -14.6249037423356 +425000 ekin = 0.142671659965653 | erot = 0.690804983811737 | epot = -15.4583803861463 | etot = -14.6249037423689 +426000 ekin = 0.149699767318955 | erot = 0.69548556134855 | epot = -15.4700890710557 | etot = -14.6249037423882 +427000 ekin = 0.156747049208564 | erot = 0.699292628464386 | epot = -15.4809434200676 | etot = -14.6249037423947 +428000 ekin = 0.163686553654653 | erot = 0.702231990285693 | epot = -15.4908222863327 | etot = -14.6249037423924 +429000 ekin = 0.170509683514881 | erot = 0.704330315301697 | epot = -15.4997437412031 | etot = -14.6249037423865 +430000 ekin = 0.177252892951705 | erot = 0.705626025883602 | epot = -15.5077826612176 | etot = -14.6249037423823 +431000 ekin = 0.183925691222895 | erot = 0.706159951516283 | epot = -15.5149893851227 | etot = -14.6249037423835 +432000 ekin = 0.19045785108011 | erot = 0.705966883793978 | epot = -15.5213284772661 | etot = -14.624903742392 +433000 ekin = 0.196676887389506 | erot = 0.705069371776843 | epot = -15.5266500015735 | etot = -14.6249037424072 +434000 ekin = 0.202317433899842 | erot = 0.703474477741428 | epot = -15.5306956540681 | etot = -14.6249037424269 +435000 ekin = 0.207056046506956 | erot = 0.701173837003811 | epot = -15.5331336259585 | etot = -14.6249037424477 +436000 ekin = 0.210560164857125 | erot = 0.698146912242933 | epot = -15.5336108195661 | etot = -14.6249037424661 +437000 ekin = 0.212539330538931 | erot = 0.694366864819831 | epot = -15.5318099378377 | etot = -14.624903742479 +438000 ekin = 0.212789433625871 | erot = 0.689808070113593 | epot = -15.5275012462235 | etot = -14.624903742484 +439000 ekin = 0.211224885327214 | erot = 0.684454087056214 | epot = -15.5205827148631 | etot = -14.6249037424797 +440000 ekin = 0.207897417438809 | erot = 0.678304934040255 | epot = -15.5111060939441 | etot = -14.624903742465 +441000 ekin = 0.203002684917561 | erot = 0.671382822496918 | epot = -15.4992892498548 | etot = -14.6249037424403 +442000 ekin = 0.196876783893415 | erot = 0.66373594678721 | epot = -15.4855164730867 | etot = -14.6249037424061 +443000 ekin = 0.189984458135294 | erot = 0.655440346227568 | epot = -15.4703285467262 | etot = -14.6249037423634 +444000 ekin = 0.182899715135625 | erot = 0.646600090308741 | epot = -15.4544035477581 | etot = -14.6249037423138 +445000 ekin = 0.176278659807151 | erot = 0.637346059016373 | epot = -15.4385284610832 | etot = -14.6249037422597 +446000 ekin = 0.170824489262207 | erot = 0.627833490901199 | epot = -15.4235617223673 | etot = -14.6249037422039 +447000 ekin = 0.16724611578148 | erot = 0.618238375507256 | epot = -15.4103882334382 | etot = -14.6249037421495 +448000 ekin = 0.166214016011086 | erot = 0.608752709243579 | epot = -15.3998704673542 | etot = -14.6249037420995 +449000 ekin = 0.1683180025474 | erot = 0.599578546514547 | epot = -15.3928002911186 | etot = -14.6249037420567 +450000 ekin = 0.174030350885976 | erot = 0.590920601688637 | epot = -15.3898546945984 | etot = -14.6249037420238 +451000 ekin = 0.183674309612486 | erot = 0.582976972209394 | epot = -15.3915550238252 | etot = -14.6249037420033 +452000 ekin = 0.197394458885248 | erot = 0.575927582956616 | epot = -15.39822578384 | etot = -14.6249037419981 +453000 ekin = 0.215124290963754 | erot = 0.569920414705972 | epot = -15.4099484476811 | etot = -14.6249037420114 +454000 ekin = 0.236549344238332 | erot = 0.565056494271021 | epot = -15.4265095805559 | etot = -14.6249037420465 +455000 ekin = 0.261070666492934 | erot = 0.561375729612865 | epot = -15.4473501382115 | etot = -14.6249037421057 +456000 ekin = 0.287780783019101 | erot = 0.558846520705115 | epot = -15.4715310459133 | etot = -14.6249037421891 +457000 ekin = 0.315469350479039 | erot = 0.557362227354604 | epot = -15.4977353201268 | etot = -14.6249037422931 +458000 ekin = 0.342675461161211 | erot = 0.556746783054113 | epot = -15.5243259866255 | etot = -14.6249037424101 +459000 ekin = 0.367796771324328 | erot = 0.556770049266128 | epot = -15.5494705631189 | etot = -14.6249037425284 +460000 ekin = 0.3892528364295 | erot = 0.557171234683844 | epot = -15.5713278137471 | etot = -14.6249037426338 +461000 ekin = 0.405683830372718 | erot = 0.557686417732241 | epot = -15.5882739908163 | etot = -14.6249037427113 +462000 ekin = 0.416150509763905 | erot = 0.558074591842708 | epot = -15.5991288443566 | etot = -14.6249037427499 +463000 ekin = 0.420292029665246 | erot = 0.558136338549459 | epot = -15.6033321109587 | etot = -14.624903742744 +464000 ekin = 0.418399545178514 | erot = 0.557720582601952 | epot = -15.6010238704768 | etot = -14.6249037426963 +465000 ekin = 0.411377435968826 | erot = 0.55671776612672 | epot = -15.5929989447132 | etot = -14.6249037426177 +466000 ekin = 0.400588481170777 | erot = 0.555041504869193 | epot = -15.5805337285653 | etot = -14.6249037425253 +467000 ekin = 0.387608315925912 | erot = 0.552604267015981 | epot = -15.5651163253807 | etot = -14.6249037424389 +468000 ekin = 0.373939506071419 | erot = 0.549294716065778 | epot = -15.5481379645134 | etot = -14.6249037423762 +469000 ekin = 0.360748545285941 | erot = 0.544964338611031 | epot = -15.5306166262458 | etot = -14.6249037423488 +470000 ekin = 0.348685397522481 | erot = 0.539428754142283 | epot = -15.5130178940239 | etot = -14.6249037423591 +471000 ekin = 0.33782542530965 | erot = 0.53248528288589 | epot = -15.495214450596 | etot = -14.6249037424005 +472000 ekin = 0.327743216876187 | erot = 0.523944004295118 | epot = -15.4765909636299 | etot = -14.6249037424586 +473000 ekin = 0.317695625905249 | erot = 0.513665869846711 | epot = -15.4562652382675 | etot = -14.6249037425155 +474000 ekin = 0.306866206292903 | erot = 0.501599410558902 | epot = -15.4333693594053 | etot = -14.6249037425535 +475000 ekin = 0.294611572516014 | erot = 0.487807694339925 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133645735 | erot = 0.472479343853221 | epot = -15.3780372200274 | etot = -14.6249037425284 +477000 ekin = 0.265182667318346 | erot = 0.455920989277164 | epot = -15.3460073990571 | etot = -14.6249037424615 +478000 ekin = 0.248846579355896 | erot = 0.438532535944716 | epot = -15.3122828576688 | etot = -14.6249037423682 +479000 ekin = 0.232654569020801 | erot = 0.420770062233786 | epot = -15.2783283735167 | etot = -14.6249037422621 +480000 ekin = 0.217807844646274 | erot = 0.403103245642895 | epot = -15.2458148324472 | etot = -14.624903742158 +481000 ekin = 0.205508255202274 | erot = 0.385974572360121 | epot = -15.2163865696318 | etot = -14.6249037420694 +482000 ekin = 0.196781566941766 | erot = 0.36976631024765 | epot = -15.1914516191951 | etot = -14.6249037420057 +483000 ekin = 0.19234694356787 | erot = 0.354778814406374 | epot = -15.1720294999463 | etot = -14.6249037419721 +484000 ekin = 0.192548846646396 | erot = 0.341220938396507 | epot = -15.1586735270111 | etot = -14.6249037419682 +485000 ekin = 0.197351634264796 | erot = 0.329210924265182 | epot = -15.1514663005207 | etot = -14.6249037419907 +486000 ekin = 0.206384571112674 | erot = 0.318784712513058 | epot = -15.1500730256597 | etot = -14.624903742034 +487000 ekin = 0.219018661981128 | erot = 0.309908337315953 | epot = -15.1538307413883 | etot = -14.6249037420912 +488000 ekin = 0.234457053485615 | erot = 0.302491737711597 | epot = -15.1618525333532 | etot = -14.6249037421559 +489000 ekin = 0.251825722282228 | erot = 0.296402451840807 | epot = -15.1731319163449 | etot = -14.6249037422219 +490000 ekin = 0.270257579252373 | erot = 0.291478772534408 | epot = -15.1866400940707 | etot = -14.6249037422839 +491000 ekin = 0.288968023940477 | erot = 0.287542686829702 | epot = -15.2014144531066 | etot = -14.6249037423364 +492000 ekin = 0.307321746939982 | erot = 0.28441316533236 | epot = -15.2166386546473 | etot = -14.624903742375 +493000 ekin = 0.32488919226749 | erot = 0.281920128741024 | epot = -15.2317130634052 | etot = -14.6249037423967 +494000 ekin = 0.341487883386483 | erot = 0.279918789013753 | epot = -15.2463104147992 | etot = -14.624903742399 +495000 ekin = 0.35720080106069 | erot = 0.278303167954071 | epot = -15.2604077113969 | etot = -14.6249037423821 +496000 ekin = 0.372363075866133 | erot = 0.277016625443694 | epot = -15.274283443659 | etot = -14.6249037423491 +497000 ekin = 0.387510424729673 | erot = 0.276056483801325 | epot = -15.288470650837 | etot = -14.624903742306 +498000 ekin = 0.403287744735438 | erot = 0.275469725413168 | epot = -15.3036612124104 | etot = -14.6249037422618 +499000 ekin = 0.42032292393259 | erot = 0.275337682298044 | epot = -15.320564348458 | etot = -14.6249037422274 +500000 ekin = 0.43907820686993 | erot = 0.275749832423184 | epot = -15.3397317815074 | etot = -14.6249037422143 +501000 ekin = 0.459699055393576 | erot = 0.27677002458897 | epot = -15.3613728222153 | etot = -14.6249037422327 +502000 ekin = 0.481887975238202 | erot = 0.278401857022776 | epot = -15.3851935745495 | etot = -14.6249037422885 +503000 ekin = 0.504836001700849 | erot = 0.28056227342693 | epot = -15.410302017509 | etot = -14.6249037423813 +504000 ekin = 0.527242963721984 | erot = 0.283072520273731 | epot = -15.4352192264977 | etot = -14.624903742502 +505000 ekin = 0.547444055756082 | erot = 0.285672032586838 | epot = -15.458019830977 | etot = -14.6249037426341 +506000 ekin = 0.563636138784674 | erot = 0.288055811209927 | epot = -15.47659569275 | etot = -14.6249037427554 +507000 ekin = 0.574166796919909 | erot = 0.289928574131153 | epot = -15.4889991138946 | etot = -14.6249037428436 +508000 ekin = 0.577825151301095 | erot = 0.29106332686132 | epot = -15.4937922210437 | etot = -14.6249037428812 +509000 ekin = 0.574066827021787 | erot = 0.291350176078735 | epot = -15.4903207459605 | etot = -14.6249037428599 +510000 ekin = 0.563118031118052 | erot = 0.290823209378379 | epot = -15.478844983279 | etot = -14.6249037427826 +511000 ekin = 0.545937816053849 | erot = 0.289659846600108 | epot = -15.4605014053159 | etot = -14.624903742662 +512000 ekin = 0.524051924661522 | erot = 0.288153919329358 | epot = -15.4371095865082 | etot = -14.6249037425174 +513000 ekin = 0.49930007419802 | erot = 0.286670443869403 | epot = -15.4108742604374 | etot = -14.6249037423699 +514000 ekin = 0.473556830410389 | erot = 0.285593013544029 | epot = -15.3840535861934 | etot = -14.624903742239 +515000 ekin = 0.448481344234872 | erot = 0.285274677057468 | epot = -15.3586597634305 | etot = -14.6249037421382 +516000 ekin = 0.425336124988155 | erot = 0.286000471485139 | epot = -15.3362403385481 | etot = -14.6249037420748 +517000 ekin = 0.404895133580943 | erot = 0.2879658116616 | epot = -15.3177646872915 | etot = -14.6249037420489 +518000 ekin = 0.38744137195972 | erot = 0.291271247088022 | epot = -15.303616361103 | etot = -14.6249037420552 +519000 ekin = 0.372839035852851 | erot = 0.295931281214127 | epot = -15.2936740591517 | etot = -14.6249037420847 +520000 ekin = 0.360656186943069 | erot = 0.301893194868317 | epot = -15.2874531239377 | etot = -14.6249037421263 +521000 ekin = 0.350310207443456 | erot = 0.30906098360489 | epot = -15.284274933218 | etot = -14.6249037421697 +522000 ekin = 0.341208800539667 | erot = 0.3173194084493 | epot = -15.2834319511953 | etot = -14.6249037422063 +523000 ekin = 0.332862997936835 | erot = 0.326553653087588 | epot = -15.284320393256 | etot = -14.6249037422315 +524000 ekin = 0.324955020060083 | erot = 0.336661144000867 | epot = -15.2865199063051 | etot = -14.6249037422441 +525000 ekin = 0.317352570821523 | erot = 0.347553686772997 | epot = -15.2898099998415 | etot = -14.624903742247 +526000 ekin = 0.310071537936527 | erot = 0.359150063852877 | epot = -15.2941253440357 | etot = -14.6249037422463 +527000 ekin = 0.30319969763022 | erot = 0.371361343285068 | epot = -15.2994647831647 | etot = -14.6249037422494 +528000 ekin = 0.296802852838113 | erot = 0.38407297047912 | epot = -15.3057795655799 | etot = -14.6249037422627 +529000 ekin = 0.290839689447243 | erot = 0.397128838352394 | epot = -15.31287227009 | etot = -14.6249037422904 +530000 ekin = 0.285110822260533 | erot = 0.410322608856898 | epot = -15.3203371734496 | etot = -14.6249037423322 +531000 ekin = 0.279260366287321 | erot = 0.423400398731777 | epot = -15.3275645074024 | etot = -14.6249037423833 +532000 ekin = 0.2728357059054 | erot = 0.436076588369062 | epot = -15.3338160367096 | etot = -14.6249037424351 +533000 ekin = 0.265395406955423 | erot = 0.448061330488706 | epot = -15.3383604799205 | etot = -14.6249037424763 +534000 ekin = 0.25664035180014 | erot = 0.45909504502717 | epot = -15.3406391393241 | etot = -14.6249037424968 +535000 ekin = 0.24653363369425 | erot = 0.468982742180589 | epot = -15.3404201183648 | etot = -14.62490374249 +536000 ekin = 0.235373881374767 | erot = 0.477620282696299 | epot = -15.3378979065254 | etot = -14.6249037424543 +537000 ekin = 0.223795203401825 | erot = 0.485006039595742 | epot = -15.3337049853926 | etot = -14.624903742395 +538000 ekin = 0.212682661997717 | erot = 0.491234540507922 | epot = -15.32882094483 | etot = -14.6249037423243 +539000 ekin = 0.203011536568094 | erot = 0.496472671628212 | epot = -15.324387950454 | etot = -14.6249037422577 +540000 ekin = 0.195638496925756 | erot = 0.500922912276288 | epot = -15.3214651514142 | etot = -14.6249037422122 +541000 ekin = 0.191090437373868 | erot = 0.504781043299473 | epot = -15.3207752228743 | etot = -14.624903742201 +542000 ekin = 0.189407567632351 | erot = 0.508197267609666 | epot = -15.3225085774711 | etot = -14.6249037422291 +543000 ekin = 0.190094034780963 | erot = 0.511249275631094 | epot = -15.3262470527038 | etot = -14.6249037422917 +544000 ekin = 0.192205662500001 | erot = 0.513933300996131 | epot = -15.3310427058706 | etot = -14.6249037423745 +545000 ekin = 0.194562943958398 | erot = 0.516174993404786 | epot = -15.3356416798198 | etot = -14.6249037424566 +546000 ekin = 0.196033343259865 | erot = 0.517857026727595 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.195801439086576 | erot = 0.518856237019659 | epot = -15.3395614186507 | etot = -14.6249037425445 +548000 ekin = 0.193552178457624 | erot = 0.519081068513043 | epot = -15.3375369895016 | etot = -14.6249037425309 +549000 ekin = 0.189527872077782 | erot = 0.518500763845595 | epot = -15.3329323784042 | etot = -14.6249037424808 +550000 ekin = 0.18446469719282 | erot = 0.517160608016848 | epot = -15.326529047614 | etot = -14.6249037424043 +551000 ekin = 0.17944751961377 | erot = 0.515181377053922 | epot = -15.3195326389815 | etot = -14.6249037423138 +552000 ekin = 0.175731062295071 | erot = 0.512744588095586 | epot = -15.3133793926126 | etot = -14.6249037422219 +553000 ekin = 0.174564310046339 | erot = 0.510067400325356 | epot = -15.3095354525118 | etot = -14.6249037421401 +554000 ekin = 0.177036897101121 | erot = 0.507372062614127 | epot = -15.309312701793 | etot = -14.6249037420777 +555000 ekin = 0.183953653121541 | erot = 0.50485506124058 | epot = -15.3137124564044 | etot = -14.6249037420423 +556000 ekin = 0.195740677804154 | erot = 0.502660902828886 | epot = -15.3233053226714 | etot = -14.6249037420384 +557000 ekin = 0.212389174813395 | erot = 0.500864749566249 | epot = -15.3381576664467 | etot = -14.6249037420671 +558000 ekin = 0.233445020972978 | erot = 0.499466731744177 | epot = -15.3578154948427 | etot = -14.6249037421256 +559000 ekin = 0.258048678278145 | erot = 0.498398734229532 | epot = -15.381351154715 | etot = -14.6249037422073 +560000 ekin = 0.285022157939727 | erot = 0.497541950864641 | epot = -15.4074678511075 | etot = -14.6249037423031 +561000 ekin = 0.312990622171893 | erot = 0.496751658908829 | epot = -15.4346460234834 | etot = -14.6249037424027 +562000 ekin = 0.340519848730057 | erot = 0.495884310852853 | epot = -15.461307902079 | etot = -14.6249037424961 +563000 ekin = 0.366249237356341 | erot = 0.494821962715706 | epot = -15.4859749426471 | etot = -14.6249037425751 +564000 ekin = 0.389003340228864 | erot = 0.493490109026347 | epot = -15.5073971918896 | etot = -14.6249037426344 +565000 ekin = 0.407871381975787 | erot = 0.491866632343088 | epot = -15.5246417569901 | etot = -14.6249037426712 +566000 ekin = 0.422251605413063 | erot = 0.489981232303539 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464991 | erot = 0.487906470955931 | epot = -15.5446732590994 | etot = -14.6249037426785 +568000 ekin = 0.436733840918529 | erot = 0.485743252286281 | epot = -15.5473808358582 | etot = -14.6249037426534 +569000 ekin = 0.437172173179269 | erot = 0.483603786385196 | epot = -15.5456797021777 | etot = -14.6249037426133 +570000 ekin = 0.43372713864672 | erot = 0.48159597879343 | epot = -15.5402268600018 | etot = -14.6249037425617 +571000 ekin = 0.42714180814445 | erot = 0.479812578148079 | epot = -15.5318581287948 | etot = -14.6249037425023 +572000 ekin = 0.418294466662065 | erot = 0.478326721683348 | epot = -15.5215249307851 | etot = -14.6249037424397 +573000 ekin = 0.408121101336508 | erot = 0.477193277919927 | epot = -15.5102181216365 | etot = -14.6249037423801 +574000 ekin = 0.397514818218918 | erot = 0.476453234966625 | epot = -15.4988717955165 | etot = -14.624903742331 +575000 ekin = 0.387207144490505 | erot = 0.476137354469736 | epot = -15.4882482412605 | etot = -14.6249037423002 +576000 ekin = 0.377649119218454 | erot = 0.476266044932873 | epot = -15.4788189064457 | etot = -14.6249037422944 +577000 ekin = 0.368920817133122 | erot = 0.476844730976094 | epot = -15.4706692904255 | etot = -14.6249037423163 +578000 ekin = 0.360700785231361 | erot = 0.47785688313413 | epot = -15.4634614107286 | etot = -14.6249037423631 +579000 ekin = 0.352319179858645 | erot = 0.479258927576455 | epot = -15.4564818498607 | etot = -14.6249037424256 +580000 ekin = 0.342901425190256 | erot = 0.480981430412058 | epot = -15.4487865980916 | etot = -14.6249037424893 +581000 ekin = 0.331586894252413 | erot = 0.482939076923234 | epot = -15.4394297137118 | etot = -14.6249037425361 +582000 ekin = 0.317784488003658 | erot = 0.485048781538909 | epot = -15.427737012092 | etot = -14.6249037425495 +583000 ekin = 0.301409490235786 | erot = 0.487252029394123 | epot = -15.4135652621474 | etot = -14.6249037425175 +584000 ekin = 0.283039202393456 | erot = 0.489535511255409 | epot = -15.3974784560865 | etot = -14.6249037424376 +585000 ekin = 0.263933313486932 | erot = 0.491944128119358 | epot = -15.3807811839248 | etot = -14.6249037423185 +586000 ekin = 0.245890887800014 | erot = 0.494582820570716 | epot = -15.36537745055 | etot = -14.6249037421793 +587000 ekin = 0.230956405619767 | erot = 0.497607010278002 | epot = -15.3534671579441 | etot = -14.6249037420464 +588000 ekin = 0.221033841917334 | erot = 0.501205839010304 | epot = -15.3471434228726 | etot = -14.6249037419449 +589000 ekin = 0.217504428503198 | erot = 0.505584588307916 | epot = -15.3479927587054 | etot = -14.6249037418943 +590000 ekin = 0.220953423088802 | erot = 0.510952138425678 | epot = -15.3568093034149 | etot = -14.6249037419004 +591000 ekin = 0.231083134064877 | erot = 0.517515644130037 | epot = -15.3735025201503 | etot = -14.6249037419554 +592000 ekin = 0.246829245753809 | erot = 0.525479282586983 | epot = -15.3972122703829 | etot = -14.6249037420421 +593000 ekin = 0.266628949730648 | erot = 0.535039778666154 | epot = -15.4265724705373 | etot = -14.6249037421405 +594000 ekin = 0.288743434935948 | erot = 0.546371032865159 | epot = -15.4600182100359 | etot = -14.6249037422348 +595000 ekin = 0.311533695301854 | erot = 0.559594229359111 | epot = -15.4960316669784 | etot = -14.6249037423174 +596000 ekin = 0.333624348261494 | erot = 0.574736425374244 | epot = -15.5332645160249 | etot = -14.6249037423892 +597000 ekin = 0.353943370598259 | erot = 0.591686591895167 | epot = -15.5705337049495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224399 | erot = 0.610160828223706 | epot = -15.6067354169733 | etot = -14.6249037425252 +599000 ekin = 0.386151688530232 | erot = 0.629687420924543 | epot = -15.6407428520551 | etot = -14.6249037426004 +600000 ekin = 0.396824670884392 | erot = 0.649618644309618 | epot = -15.6713470578743 | etot = -14.6249037426803 +601000 ekin = 0.403202067553724 | erot = 0.669171693344937 | epot = -15.6972775036568 | etot = -14.6249037427581 +602000 ekin = 0.404908528299605 | erot = 0.687495721385225 | epot = -15.7173079925077 | etot = -14.6249037428229 +603000 ekin = 0.401765041348441 | erot = 0.703757265562351 | epot = -15.7304260497729 | etot = -14.6249037428621 +604000 ekin = 0.393886240081566 | erot = 0.717231476889447 | epot = -15.7360214598369 | etot = -14.6249037428659 +605000 ekin = 0.381750384954784 | erot = 0.727382711583162 | epot = -15.7340368393681 | etot = -14.6249037428302 +606000 ekin = 0.366205114567235 | erot = 0.733917584159895 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460815329 | erot = 0.736798185090343 | epot = -15.7100913885696 | etot = -14.624903742664 +608000 ekin = 0.329579787369629 | erot = 0.73621262347853 | epot = -15.6906961534103 | etot = -14.6249037425622 +609000 ekin = 0.310994196072014 | erot = 0.732511274794253 | epot = -15.6684092133371 | etot = -14.6249037424709 +610000 ekin = 0.29360483588481 | erot = 0.726125549058504 | epot = -15.644634127347 | etot = -14.6249037424037 +611000 ekin = 0.278004208602607 | erot = 0.717488389874772 | epot = -15.6203963408453 | etot = -14.624903742368 +612000 ekin = 0.264353214553523 | erot = 0.706972008379557 | epot = -15.5962289652967 | etot = -14.6249037423637 +613000 ekin = 0.252415280668682 | erot = 0.694851301360247 | epot = -15.5721703244136 | etot = -14.6249037423847 +614000 ekin = 0.241662201717183 | erot = 0.681294462599197 | epot = -15.5478604067366 | etot = -14.6249037424202 +615000 ekin = 0.231427318529533 | erot = 0.666377599991891 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759054 | erot = 0.650117838828839 | epot = -15.496099840071 | etot = -14.6249037424831 +617000 ekin = 0.21018039046722 | erot = 0.632518274251072 | epot = -15.4676024072045 | etot = -14.6249037424862 +618000 ekin = 0.198621509656023 | erot = 0.613617132100535 | epot = -15.4371423842165 | etot = -14.6249037424599 +619000 ekin = 0.18667044221321 | erot = 0.593532504056809 | epot = -15.405106688674 | etot = -14.624903742404 +620000 ekin = 0.174951539061334 | erot = 0.572493952083576 | epot = -15.3723492334691 | etot = -14.6249037423242 +621000 ekin = 0.164335257151748 | erot = 0.550854196820334 | epot = -15.3400931962044 | etot = -14.6249037422324 +622000 ekin = 0.155768039681223 | erot = 0.529078173717901 | epot = -15.3097499555421 | etot = -14.6249037421429 +623000 ekin = 0.150083571178067 | erot = 0.507711807337581 | epot = -15.2826991205843 | etot = -14.6249037420687 +624000 ekin = 0.147843467415026 | erot = 0.487337070698877 | epot = -15.2600842801327 | etot = -14.6249037420188 +625000 ekin = 0.149245521580685 | erot = 0.468521842126521 | epot = -15.2426711057039 | etot = -14.6249037419967 +626000 ekin = 0.154116108891011 | erot = 0.451772481731706 | epot = -15.230792332623 | etot = -14.6249037420003 +627000 ekin = 0.161979086426243 | erot = 0.437494698740521 | epot = -15.2243775271906 | etot = -14.6249037420239 +628000 ekin = 0.172174902879429 | erot = 0.425965324893993 | epot = -15.2230439698331 | etot = -14.6249037420597 +629000 ekin = 0.183995029152745 | erot = 0.417314987668754 | epot = -15.2262137589225 | etot = -14.624903742101 +630000 ekin = 0.196798066695247 | erot = 0.411519917957055 | epot = -15.2332217267955 | etot = -14.6249037421432 +631000 ekin = 0.210082131922237 | erot = 0.408400457424511 | epot = -15.2433863315318 | etot = -14.6249037421851 +632000 ekin = 0.223500184826661 | erot = 0.407624312389748 | epot = -15.2560282394451 | etot = -14.6249037422287 +633000 ekin = 0.236818662197368 | erot = 0.40871410814115 | epot = -15.2704365126172 | etot = -14.6249037422787 +634000 ekin = 0.249833574953511 | erot = 0.411060882467202 | epot = -15.2857981997609 | etot = -14.6249037423402 +635000 ekin = 0.262270239999869 | erot = 0.413946987960319 | epot = -15.3011209703766 | etot = -14.6249037424164 +636000 ekin = 0.273700147362094 | erot = 0.41658241201687 | epot = -15.3151863018853 | etot = -14.6249037425063 +637000 ekin = 0.283507856899951 | erot = 0.418156955202178 | epot = -15.3265685547055 | etot = -14.6249037426034 +638000 ekin = 0.290930324554581 | erot = 0.417906927432974 | epot = -15.3337409946828 | etot = -14.6249037426952 +639000 ekin = 0.295171730169445 | erot = 0.415189912095163 | epot = -15.3352653850311 | etot = -14.6249037427665 +640000 ekin = 0.295573453214757 | erot = 0.409556450349425 | epot = -15.330033646366 | etot = -14.6249037428018 +641000 ekin = 0.291798784614159 | erot = 0.400805216305592 | epot = -15.3175077437094 | etot = -14.6249037427896 +642000 ekin = 0.283982821763191 | erot = 0.389009767281871 | epot = -15.2978963317709 | etot = -14.6249037427259 +643000 ekin = 0.272803834295014 | erot = 0.374510198235057 | epot = -15.2722177751454 | etot = -14.6249037426153 +644000 ekin = 0.259451287281783 | erot = 0.357870303235152 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.245490538509252 | erot = 0.339807577758131 | epot = -15.2102018585797 | etot = -14.6249037423123 +646000 ekin = 0.232646751226996 | erot = 0.321107525182603 | epot = -15.1786580185706 | etot = -14.624903742161 +647000 ekin = 0.22254581022401 | erot = 0.302534738054871 | epot = -15.1499842903174 | etot = -14.6249037420385 +648000 ekin = 0.216457466201459 | erot = 0.284752019408104 | epot = -15.1261132275716 | etot = -14.624903741962 +649000 ekin = 0.215087078764693 | erot = 0.268256849270417 | epot = -15.1082476699768 | etot = -14.6249037419417 +650000 ekin = 0.218457489209268 | erot = 0.253342374384922 | epot = -15.0967036055725 | etot = -14.6249037419783 +651000 ekin = 0.225910420497663 | erot = 0.240087663214968 | epot = -15.090901825775 | etot = -14.6249037420623 +652000 ekin = 0.236236377394858 | erot = 0.228379019530766 | epot = -15.0895191391013 | etot = -14.6249037421757 +653000 ekin = 0.247915496412395 | erot = 0.217959688822015 | epot = -15.0907789275287 | etot = -14.6249037422943 +654000 ekin = 0.259425494352476 | erot = 0.208500305716241 | epot = -15.0928295424619 | etot = -14.6249037423932 +655000 ekin = 0.26955455820855 | erot = 0.199677958220202 | epot = -15.0941362588805 | etot = -14.6249037424517 +656000 ekin = 0.277652649609351 | erot = 0.191249336850371 | epot = -15.0938057289177 | etot = -14.624903742458 +657000 ekin = 0.283765747905513 | erot = 0.183104207684416 | epot = -15.0917736980008 | etot = -14.6249037424109 +658000 ekin = 0.288620908153495 | erot = 0.175289536735997 | epot = -15.0888141872111 | etot = -14.6249037423216 +659000 ekin = 0.293459924910638 | erot = 0.168001027405567 | epot = -15.0863646945267 | etot = -14.6249037422105 +660000 ekin = 0.299750121924058 | erot = 0.16154591329551 | epot = -15.0861997773236 | etot = -14.624903742104 +661000 ekin = 0.30882794580118 | erot = 0.15628680849445 | epot = -15.0900184963236 | etot = -14.624903742028 +662000 ekin = 0.321550844182007 | erot = 0.152579955314563 | epot = -15.0990345414996 | etot = -14.624903742003 +663000 ekin = 0.338040404322879 | erot = 0.150721656676574 | epot = -15.1136658030369 | etot = -14.6249037420375 +664000 ekin = 0.357588696379433 | erot = 0.150913925254324 | epot = -15.1334063637592 | etot = -14.6249037421255 +665000 ekin = 0.378766116435926 | erot = 0.153254852725576 | epot = -15.1569247114086 | etot = -14.6249037422471 +666000 ekin = 0.399716130930416 | erot = 0.157752003176736 | epot = -15.1823718764813 | etot = -14.6249037423741 +667000 ekin = 0.418564373573455 | erot = 0.164350192887448 | epot = -15.2078183089391 | etot = -14.6249037424782 +668000 ekin = 0.433827740573898 | erot = 0.172960630436554 | epot = -15.2316921135493 | etot = -14.6249037425388 +669000 ekin = 0.444701001629873 | erot = 0.183478145302767 | epot = -15.2530828894839 | etot = -14.6249037425513 +670000 ekin = 0.451136418416049 | erot = 0.195778468141822 | epot = -15.2718186290842 | etot = -14.6249037425263 +671000 ekin = 0.453701004148981 | erot = 0.209695862328768 | epot = -15.2883006089635 | etot = -14.6249037424857 +672000 ekin = 0.453273827001077 | erot = 0.224990306458558 | epot = -15.3031678759134 | etot = -14.6249037424538 +673000 ekin = 0.450699702661522 | erot = 0.241319095058617 | epot = -15.3169225401686 | etot = -14.6249037424485 +674000 ekin = 0.446523488450417 | erot = 0.258227823778676 | epot = -15.3296550547043 | etot = -14.6249037424752 +675000 ekin = 0.44088962459253 | erot = 0.275170305159689 | epot = -15.3409636722772 | etot = -14.624903742525 +676000 ekin = 0.433624481153454 | erot = 0.291558306506453 | epot = -15.350086530239 | etot = -14.6249037425791 +677000 ekin = 0.424453634856828 | erot = 0.306833290383679 | epot = -15.3561906678562 | etot = -14.6249037426157 +678000 ekin = 0.41326517646593 | erot = 0.320546114279227 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537247193 | erot = 0.332428088763687 | epot = -15.3576533685842 | etot = -14.6249037425733 +680000 ekin = 0.386341988793522 | erot = 0.342437977068841 | epot = -15.3536837083529 | etot = -14.6249037424906 +681000 ekin = 0.372417408219175 | erot = 0.350774050474234 | epot = -15.3480952010788 | etot = -14.6249037423854 +682000 ekin = 0.35976964508921 | erot = 0.357847594354926 | epot = -15.342520981727 | etot = -14.6249037422829 +683000 ekin = 0.349419724484302 | erot = 0.364223142873746 | epot = -15.3385466095668 | etot = -14.6249037422088 +684000 ekin = 0.341867426589136 | erot = 0.370539083005818 | epot = -15.3373102517758 | etot = -14.6249037421809 +685000 ekin = 0.336892967752833 | erot = 0.37742728588017 | epot = -15.3392239958362 | etot = -14.6249037422032 +686000 ekin = 0.333560575456658 | erot = 0.385449795148896 | epot = -15.343914112869 | etot = -14.6249037422634 +687000 ekin = 0.330440845244727 | erot = 0.395064019974615 | epot = -15.3504086075565 | etot = -14.6249037423372 +688000 ekin = 0.325996654362847 | erot = 0.406617593545496 | epot = -15.3575179903034 | etot = -14.624903742395 +689000 ekin = 0.319023752377333 | erot = 0.420363991129467 | epot = -15.3642914859188 | etot = -14.624903742412 +690000 ekin = 0.309020969988424 | erot = 0.436483939357874 | epot = -15.3704086517213 | etot = -14.624903742375 +691000 ekin = 0.296388973948975 | erot = 0.455097572739774 | epot = -15.3763902889748 | etot = -14.6249037422861 +692000 ekin = 0.282408410636019 | erot = 0.476257707732204 | epot = -15.3835698605304 | etot = -14.6249037421622 +693000 ekin = 0.269008530851688 | erot = 0.499923033173812 | epot = -15.393835306056 | etot = -14.6249037420305 +694000 ekin = 0.258387685788622 | erot = 0.525918285140571 | epot = -15.4092097128506 | etot = -14.6249037419214 +695000 ekin = 0.25257627520821 | erot = 0.553894058809888 | epot = -15.43137407588 | etot = -14.6249037418619 +696000 ekin = 0.253038186235009 | erot = 0.583300660396584 | epot = -15.4612425885012 | etot = -14.6249037418696 +697000 ekin = 0.260392018277579 | erot = 0.613388418368988 | epot = -15.4986841785954 | etot = -14.6249037419489 +698000 ekin = 0.274304391463509 | erot = 0.64324187918294 | epot = -15.5424500127365 | etot = -14.6249037420901 +699000 ekin = 0.293570250406769 | erot = 0.671848180609457 | epot = -15.5903221732877 | etot = -14.6249037422715 +700000 ekin = 0.316355070233514 | erot = 0.698191700483047 | epot = -15.639450513181 | etot = -14.6249037424644 +701000 ekin = 0.340538337282332 | erot = 0.721359481466447 | epot = -15.6868015613885 | etot = -14.6249037426397 +702000 ekin = 0.364075443764615 | erot = 0.740637254695032 | epot = -15.7296164412337 | etot = -14.6249037427741 +703000 ekin = 0.385294321874606 | erot = 0.75557636945477 | epot = -15.7657744341848 | etot = -14.6249037428555 +704000 ekin = 0.40306671671928 | erot = 0.766018576887906 | epot = -15.7939890364911 | etot = -14.6249037428839 +705000 ekin = 0.416833588997184 | erot = 0.772075474100319 | epot = -15.8138128059668 | etot = -14.6249037428693 +706000 ekin = 0.426510451501955 | erot = 0.774072055032491 | epot = -15.8254862493611 | etot = -14.6249037428266 +707000 ekin = 0.432328070473605 | erot = 0.772470813770598 | epot = -15.8297026270152 | etot = -14.624903742771 +708000 ekin = 0.434671210546145 | erot = 0.767794279505844 | epot = -15.8273692327653 | etot = -14.6249037427133 +709000 ekin = 0.433963855683832 | erot = 0.760560754832635 | epot = -15.8194283531753 | etot = -14.6249037426588 +710000 ekin = 0.430621214402396 | erot = 0.751241421805773 | epot = -15.8067663788157 | etot = -14.6249037426076 +711000 ekin = 0.42506102881634 | erot = 0.740240555545717 | epot = -15.7902053269187 | etot = -14.6249037425567 +712000 ekin = 0.417748693286703 | erot = 0.727895913280697 | epot = -15.7705483490698 | etot = -14.6249037425024 +713000 ekin = 0.409245407745788 | erot = 0.714493617369859 | epot = -15.7486427675576 | etot = -14.624903742442 +714000 ekin = 0.400233112897398 | erot = 0.700290376394005 | epot = -15.7254272316667 | etot = -14.6249037423753 +715000 ekin = 0.391499218630518 | erot = 0.685535269234734 | epot = -15.7019382301705 | etot = -14.6249037423053 +716000 ekin = 0.383874653287396 | erot = 0.67048382480872 | epot = -15.6792622203348 | etot = -14.6249037422387 +717000 ekin = 0.378129665172728 | erot = 0.655399296057203 | epot = -15.6584327034143 | etot = -14.6249037421843 +718000 ekin = 0.374843116814185 | erot = 0.640539821856989 | epot = -15.640286680823 | etot = -14.6249037421519 +719000 ekin = 0.374271424141624 | erot = 0.626134666228549 | epot = -15.6253098325193 | etot = -14.6249037421492 +720000 ekin = 0.376249546442097 | erot = 0.612356169201246 | epot = -15.6135094578233 | etot = -14.62490374218 +721000 ekin = 0.380155783156075 | erot = 0.599295758360148 | epot = -15.6043552837583 | etot = -14.6249037422421 +722000 ekin = 0.38496276143876 | erot = 0.586951574249477 | epot = -15.5968180780148 | etot = -14.6249037423265 +723000 ekin = 0.389379823381561 | erot = 0.57523200329734 | epot = -15.5895155690971 | etot = -14.6249037424182 +724000 ekin = 0.392071125783968 | erot = 0.563975606696704 | epot = -15.5809504749797 | etot = -14.624903742499 +725000 ekin = 0.391913283458913 | erot = 0.552983740178136 | epot = -15.5698007661881 | etot = -14.624903742551 +726000 ekin = 0.388241956532947 | erot = 0.542058916015296 | epot = -15.5552046151089 | etot = -14.6249037425607 +727000 ekin = 0.381032991792247 | erot = 0.531040454531364 | epot = -15.5369771888453 | etot = -14.6249037425217 +728000 ekin = 0.370971903191936 | erot = 0.51982908237483 | epot = -15.5157047280045 | etot = -14.6249037424377 +729000 ekin = 0.359388263612697 | erot = 0.508395729808055 | epot = -15.4926877357429 | etot = -14.6249037423222 +730000 ekin = 0.348057580439693 | erot = 0.496773021024349 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689199426 | erot = 0.48503267140759 | epot = -15.4488391026866 | etot = -14.6249037420796 +732000 ekin = 0.333649662945475 | erot = 0.473255762296962 | epot = -15.4318091672413 | etot = -14.6249037419988 +733000 ekin = 0.333505576676606 | erot = 0.461504910073432 | epot = -15.4199142287184 | etot = -14.6249037419684 +734000 ekin = 0.338924758984327 | erot = 0.449807254483215 | epot = -15.4136357554618 | etot = -14.6249037419943 +735000 ekin = 0.349515468577354 | erot = 0.438154711902627 | epot = -15.412573922551 | etot = -14.624903742071 +736000 ekin = 0.364111355274983 | erot = 0.426523255164317 | epot = -15.4155383526214 | etot = -14.6249037421821 +737000 ekin = 0.380995719774913 | erot = 0.414906900972836 | epot = -15.4208063630518 | etot = -14.6249037423041 +738000 ekin = 0.398229414671756 | erot = 0.403356227833025 | epot = -15.4264893849167 | etot = -14.6249037424119 +739000 ekin = 0.41400586007365 | erot = 0.392007798568608 | epot = -15.4309174011284 | etot = -14.6249037424862 +740000 ekin = 0.426948743963044 | erot = 0.381091720704502 | epot = -15.4329442071847 | etot = -14.6249037425172 +741000 ekin = 0.436283647683231 | erot = 0.370910229391922 | epot = -15.4320976195822 | etot = -14.6249037425071 +742000 ekin = 0.441850001827036 | erot = 0.361789064611271 | epot = -15.4285428089074 | etot = -14.6249037424691 +743000 ekin = 0.443963491147379 | erot = 0.354012421291793 | epot = -15.4228796548618 | etot = -14.6249037424227 +744000 ekin = 0.443178108515845 | erot = 0.347758127978261 | epot = -15.4158399788819 | etot = -14.6249037423878 +745000 ekin = 0.440021184885117 | erot = 0.343050543545259 | epot = -15.4079754708099 | etot = -14.6249037423795 +746000 ekin = 0.434779146250806 | erot = 0.339744491074207 | epot = -15.3994273797282 | etot = -14.6249037424032 +747000 ekin = 0.427396883605164 | erot = 0.337545938413876 | epot = -15.3898465644715 | etot = -14.6249037424524 +748000 ekin = 0.417523045840964 | erot = 0.336066252171354 | epot = -15.378493040523 | etot = -14.6249037425106 +749000 ekin = 0.404692764111769 | erot = 0.334898725161342 | epot = -15.3644952318284 | etot = -14.6249037425553 +750000 ekin = 0.38859628761696 | erot = 0.333700338300268 | epot = -15.3472003684814 | etot = -14.6249037425641 +751000 ekin = 0.369348367994352 | erot = 0.332259621152217 | epot = -15.3265117316697 | etot = -14.6249037425232 +752000 ekin = 0.347662572337044 | erot = 0.330533807749388 | epot = -15.3031001225185 | etot = -14.6249037424321 +753000 ekin = 0.32485637347094 | erot = 0.328645172901279 | epot = -15.2784052886778 | etot = -14.6249037423055 +754000 ekin = 0.302664104351826 | erot = 0.326836116135493 | epot = -15.2544039626575 | etot = -14.6249037421702 +755000 ekin = 0.282898405306331 | erot = 0.32539267738901 | epot = -15.2331948247533 | etot = -14.6249037420579 +756000 ekin = 0.267052130149665 | erot = 0.324553861438981 | epot = -15.216509733585 | etot = -14.6249037419963 +757000 ekin = 0.255952872034765 | erot = 0.32442748097694 | epot = -15.2052840950137 | etot = -14.624903742002 +758000 ekin = 0.24956686325818 | erot = 0.324931841855881 | epot = -15.1994024471896 | etot = -14.6249037420755 +759000 ekin = 0.247007285742243 | erot = 0.325777353497121 | epot = -15.1976883814409 | etot = -14.6249037422016 +760000 ekin = 0.246749335490674 | erot = 0.326494279608963 | epot = -15.1981473574513 | etot = -14.6249037423517 +761000 ekin = 0.247004464362755 | erot = 0.32650345690093 | epot = -15.1984116637543 | etot = -14.6249037424906 +762000 ekin = 0.246168267682973 | erot = 0.325217160867496 | epot = -15.196289171135 | etot = -14.6249037425846 +763000 ekin = 0.243236270174414 | erot = 0.32214932288445 | epot = -15.1902893356681 | etot = -14.6249037426092 +764000 ekin = 0.238083572627797 | erot = 0.31701054114624 | epot = -15.1799978563308 | etot = -14.6249037425568 +765000 ekin = 0.231530329805837 | erot = 0.309765883620828 | epot = -15.1661999558649 | etot = -14.6249037424383 +766000 ekin = 0.225163449189513 | erot = 0.300642577937803 | epot = -15.1507097694085 | etot = -14.6249037422812 +767000 ekin = 0.22094703764136 | erot = 0.290087936283322 | epot = -15.1359387160482 | etot = -14.6249037421235 +768000 ekin = 0.220714417705591 | erot = 0.278690999515505 | epot = -15.1243091592243 | etot = -14.6249037420032 +769000 ekin = 0.225674230585282 | erot = 0.267090069999639 | epot = -15.1176680425329 | etot = -14.6249037419479 +770000 ekin = 0.236066860406118 | erot = 0.255889903618327 | epot = -15.1168605059916 | etot = -14.6249037419672 +771000 ekin = 0.251070223471381 | erot = 0.245606888556436 | epot = -15.1215808540782 | etot = -14.6249037420503 +772000 ekin = 0.268985032795184 | erot = 0.236650197272858 | epot = -15.130538972238 | etot = -14.6249037421699 +773000 ekin = 0.287649902236207 | erot = 0.229335047808925 | epot = -15.1418886923348 | etot = -14.6249037422896 +774000 ekin = 0.304971347443521 | erot = 0.223914516380439 | epot = -15.1537896061995 | etot = -14.6249037423755 +775000 ekin = 0.319422560281353 | erot = 0.220611402282044 | epot = -15.1649377049685 | etot = -14.6249037424051 +776000 ekin = 0.330375903029014 | erot = 0.219632840721417 | epot = -15.1749124861243 | etot = -14.6249037423739 +777000 ekin = 0.338182326481318 | erot = 0.221157252264488 | epot = -15.1842433210425 | etot = -14.6249037422967 +778000 ekin = 0.34398099350531 | erot = 0.22529363977163 | epot = -15.1941783754801 | etot = -14.6249037422031 +779000 ekin = 0.349294202147492 | erot = 0.232023926337254 | epot = -15.2062218706139 | etot = -14.6249037421291 +780000 ekin = 0.355517983707864 | erot = 0.241146781675322 | epot = -15.2215685074905 | etot = -14.6249037421074 +781000 ekin = 0.36344584750217 | erot = 0.25224414994015 | epot = -15.2405937395998 | etot = -14.6249037421575 +782000 ekin = 0.372957766808887 | erot = 0.264688770758124 | epot = -15.2625502798461 | etot = -14.6249037422791 +783000 ekin = 0.38296926774882 | erot = 0.277702579812121 | epot = -15.2855755900113 | etot = -14.6249037424504 +784000 ekin = 0.391670514066059 | erot = 0.290462881206425 | epot = -15.3070371379046 | etot = -14.6249037426321 +785000 ekin = 0.397003136152363 | erot = 0.302237882822127 | epot = -15.3241447617524 | etot = -14.6249037427779 +786000 ekin = 0.397244540913185 | erot = 0.312520082335045 | epot = -15.3346683660963 | etot = -14.6249037428481 +787000 ekin = 0.391525061079143 | erot = 0.321121025638669 | epot = -15.33754982954 | etot = -14.6249037428222 +788000 ekin = 0.380116514494114 | erot = 0.328198366844194 | epot = -15.3332186240437 | etot = -14.6249037427054 +789000 ekin = 0.364402868102804 | erot = 0.334204933643257 | epot = -15.323511544273 | etot = -14.6249037425269 +790000 ekin = 0.346547882835914 | erot = 0.339772664564402 | epot = -15.3112242897307 | etot = -14.6249037423304 +791000 ekin = 0.328969533926533 | erot = 0.345562661329726 | epot = -15.2994359374168 | etot = -14.6249037421606 +792000 ekin = 0.313783234687151 | erot = 0.352120250332853 | epot = -15.290807227072 | etot = -14.624903742052 +793000 ekin = 0.302371973145348 | erot = 0.359769001653092 | epot = -15.2870447168183 | etot = -14.6249037420198 +794000 ekin = 0.295192752069156 | erot = 0.368565036951925 | epot = -15.2886615310787 | etot = -14.6249037420576 +795000 ekin = 0.291854072001083 | erot = 0.378316728407065 | epot = -15.2950745425492 | etot = -14.624903742141 +796000 ekin = 0.291420477240231 | erot = 0.388659220599418 | epot = -15.3049834400759 | etot = -14.6249037422363 +797000 ekin = 0.292835767594049 | erot = 0.399160677915359 | epot = -15.3169001878201 | etot = -14.6249037423107 +798000 ekin = 0.295321690655136 | erot = 0.40942991973209 | epot = -15.3296553527312 | etot = -14.624903742344 +799000 ekin = 0.298615606685619 | erot = 0.419195269464138 | epot = -15.3427146184843 | etot = -14.6249037423346 +800000 ekin = 0.302963113079283 | erot = 0.428333265393292 | epot = -15.3562001207729 | etot = -14.6249037423003 +801000 ekin = 0.308869807419017 | erot = 0.436842111958073 | epot = -15.3706156616482 | etot = -14.6249037422711 +802000 ekin = 0.316711643346418 | erot = 0.444773620895252 | epot = -15.3863890065178 | etot = -14.6249037422762 +803000 ekin = 0.326365730602249 | erot = 0.452151664704984 | epot = -15.403421137639 | etot = -14.6249037423317 +804000 ekin = 0.337019280358016 | erot = 0.458909057451227 | epot = -15.4208320802433 | etot = -14.6249037424341 +805000 ekin = 0.347244531512768 | erot = 0.464865921886024 | epot = -15.4370141959588 | etot = -14.62490374256 +806000 ekin = 0.355321558015419 | erot = 0.469755825324061 | epot = -15.449981126015 | etot = -14.6249037426755 +807000 ekin = 0.359699244804511 | erot = 0.473288399899576 | epot = -15.457891387451 | etot = -14.6249037427469 +808000 ekin = 0.35944291943687 | erot = 0.475225772200724 | epot = -15.4595724343888 | etot = -14.6249037427512 +809000 ekin = 0.354532149711152 | erot = 0.475448148012716 | epot = -15.4548840404063 | etot = -14.6249037426824 +810000 ekin = 0.34592712151575 | erot = 0.473990365430488 | epot = -15.4448212294989 | etot = -14.6249037425527 +811000 ekin = 0.335391497319932 | erot = 0.47104235524006 | epot = -15.4313375949483 | etot = -14.6249037423883 +812000 ekin = 0.325122479809716 | erot = 0.466917662640269 | epot = -15.4169438846729 | etot = -14.624903742223 +813000 ekin = 0.317281832618796 | erot = 0.462001954841414 | epot = -15.4041875295496 | etot = -14.6249037420894 +814000 ekin = 0.313538689251802 | erot = 0.456696276151744 | epot = -15.3951387074161 | etot = -14.6249037420126 +815000 ekin = 0.314725301427551 | erot = 0.451368238943745 | epot = -15.3909972823755 | etot = -14.6249037420042 +816000 ekin = 0.320674745952841 | erot = 0.446320054204994 | epot = -15.3918985422197 | etot = -14.6249037420619 +817000 ekin = 0.330264402530169 | erot = 0.441777145070237 | epot = -15.3969452897705 | etot = -14.6249037421701 +818000 ekin = 0.341643112116294 | erot = 0.437896324121931 | epot = -15.4044431785426 | etot = -14.6249037423044 +819000 ekin = 0.352584467965985 | erot = 0.434788688971306 | epot = -15.4122768993744 | etot = -14.6249037424371 +820000 ekin = 0.360890006680584 | erot = 0.432549774287109 | epot = -15.4183435235104 | etot = -14.6249037425427 +821000 ekin = 0.364764924967109 | erot = 0.43128829359489 | epot = -15.420956961164 | etot = -14.624903742602 +822000 ekin = 0.363101323048021 | erot = 0.431144612410221 | epot = -15.419149678064 | etot = -14.6249037426058 +823000 ekin = 0.355627506071419 | erot = 0.43229307921143 | epot = -15.4128243278382 | etot = -14.6249037425554 +824000 ekin = 0.342909507999076 | erot = 0.434926118199362 | epot = -15.4027393686599 | etot = -14.6249037424615 +825000 ekin = 0.326218347990279 | erot = 0.439222871854997 | epot = -15.390344962187 | etot = -14.6249037423417 +826000 ekin = 0.307298067026364 | erot = 0.445309293137064 | epot = -15.3775111023799 | etot = -14.6249037422164 +827000 ekin = 0.288081469809457 | erot = 0.453218819733404 | epot = -15.3662040316486 | etot = -14.6249037421057 +828000 ekin = 0.270403517643933 | erot = 0.462862712071296 | epot = -15.358169971741 | etot = -14.6249037420258 +829000 ekin = 0.255756724313351 | erot = 0.474017347276038 | epot = -15.3546778135762 | etot = -14.6249037419868 +830000 ekin = 0.245120383539822 | erot = 0.48633201659407 | epot = -15.3563561421258 | etot = -14.624903741992 +831000 ekin = 0.238883956789673 | erot = 0.499357971990034 | epot = -15.3631456708166 | etot = -14.6249037420369 +832000 ekin = 0.236868645663221 | erot = 0.512595315427615 | epot = -15.3743677032019 | etot = -14.6249037421111 +833000 ekin = 0.238435989569064 | erot = 0.525550909042522 | epot = -15.3888906408114 | etot = -14.6249037421998 +834000 ekin = 0.242658569128244 | erot = 0.537797737790336 | epot = -15.405360049206 | etot = -14.6249037422874 +835000 ekin = 0.248518315376458 | erot = 0.549024910269567 | epot = -15.4224469680061 | etot = -14.62490374236 +836000 ekin = 0.255095050223297 | erot = 0.559068449138061 | epot = -15.4390672417691 | etot = -14.6249037424078 +837000 ekin = 0.261712817640754 | erot = 0.567916383627862 | epot = -15.4545329436951 | etot = -14.6249037424265 +838000 ekin = 0.268023056778799 | erot = 0.575686784519135 | epot = -15.468613583716 | etot = -14.6249037424181 +839000 ekin = 0.274018270323247 | erot = 0.582582979366575 | epot = -15.481504992079 | etot = -14.6249037423892 +840000 ekin = 0.279983100774044 | erot = 0.588834754839254 | epot = -15.493721597963 | etot = -14.6249037423497 +841000 ekin = 0.286398274628748 | erot = 0.594637024330571 | epot = -15.5059390412695 | etot = -14.6249037423102 +842000 ekin = 0.293816650983671 | erot = 0.600098453280244 | epot = -15.5188188465455 | etot = -14.6249037422816 +843000 ekin = 0.302726774569864 | erot = 0.605208920748267 | epot = -15.5328394375906 | etot = -14.6249037422725 +844000 ekin = 0.313421069061913 | erot = 0.609833296484503 | epot = -15.5481581078352 | etot = -14.6249037422888 +845000 ekin = 0.325887895395929 | erot = 0.613733577818103 | epot = -15.5645252155455 | etot = -14.6249037423314 +846000 ekin = 0.33975240096389 | erot = 0.616615984720062 | epot = -15.5812721280797 | etot = -14.6249037423957 +847000 ekin = 0.354292335350613 | erot = 0.618194079532099 | epot = -15.5973901573538 | etot = -14.624903742471 +848000 ekin = 0.368542667425734 | erot = 0.618254639141467 | epot = -15.6117010491094 | etot = -14.6249037425422 +849000 ekin = 0.381474241846711 | erot = 0.616711095272622 | epot = -15.6230890797133 | etot = -14.624903742594 +850000 ekin = 0.392198266664605 | erot = 0.613631554978577 | epot = -15.6307335642585 | etot = -14.6249037426153 +851000 ekin = 0.400129367739792 | erot = 0.609234588534973 | epot = -15.6342676988789 | etot = -14.6249037426041 +852000 ekin = 0.405049998800082 | erot = 0.603854451145949 | epot = -15.6338081925133 | etot = -14.6249037425673 +853000 ekin = 0.407056563943438 | erot = 0.597885334647268 | epot = -15.6298456411094 | etot = -14.6249037425187 +854000 ekin = 0.406415158940066 | erot = 0.591718979209663 | epot = -15.623037880623 | etot = -14.6249037424732 +855000 ekin = 0.403390043513582 | erot = 0.585690332508252 | epot = -15.6139841184641 | etot = -14.6249037424422 +856000 ekin = 0.398116166002876 | erot = 0.580042463524147 | epot = -15.6030623719562 | etot = -14.6249037424292 +857000 ekin = 0.39056801615961 | erot = 0.574915889724005 | epot = -15.5903876483121 | etot = -14.6249037424285 +858000 ekin = 0.380638245095305 | erot = 0.570361176879803 | epot = -15.5759031644036 | etot = -14.6249037424285 +859000 ekin = 0.368297168913566 | erot = 0.566367903414504 | epot = -15.5595688147431 | etot = -14.624903742415 +860000 ekin = 0.353771484485059 | erot = 0.56289933566622 | epot = -15.5415745625294 | etot = -14.6249037423781 +861000 ekin = 0.33766818907467 | erot = 0.559921190515333 | epot = -15.5224931219057 | etot = -14.6249037423157 +862000 ekin = 0.320982687533336 | erot = 0.557415114411014 | epot = -15.5033015441806 | etot = -14.6249037422363 +863000 ekin = 0.304965814690107 | erot = 0.555372641471618 | epot = -15.485242198319 | etot = -14.6249037421573 +864000 ekin = 0.290872653002407 | erot = 0.5537720825734 | epot = -15.4695484776756 | etot = -14.6249037420998 +865000 ekin = 0.27966077424891 | erot = 0.552546988654679 | epot = -15.4571115049861 | etot = -14.6249037420825 +866000 ekin = 0.271730646598884 | erot = 0.551558423385933 | epot = -15.4481928120997 | etot = -14.6249037421148 +867000 ekin = 0.266795961580335 | erot = 0.550582916185739 | epot = -15.442282619959 | etot = -14.6249037421929 +868000 ekin = 0.263936467175558 | erot = 0.549323573879739 | epot = -15.4381637833552 | etot = -14.6249037422999 +869000 ekin = 0.261831470221842 | erot = 0.547444696243082 | epot = -15.4341799088743 | etot = -14.6249037424094 +870000 ekin = 0.259116433169414 | erot = 0.544622620095275 | epot = -15.4286427957584 | etot = -14.6249037424937 +871000 ekin = 0.254766113418661 | erot = 0.540599894777671 | epot = -15.4202697507265 | etot = -14.6249037425302 +872000 ekin = 0.248397230691804 | erot = 0.535228153627548 | epot = -15.4085291268285 | etot = -14.6249037425092 +873000 ekin = 0.240403953826285 | erot = 0.528487826572583 | epot = -15.3937955228344 | etot = -14.6249037424355 +874000 ekin = 0.231884125783745 | erot = 0.520479317821078 | epot = -15.3772671859334 | etot = -14.6249037423285 +875000 ekin = 0.224371090313998 | erot = 0.511388489700788 | epot = -15.3606633222313 | etot = -14.6249037422165 +876000 ekin = 0.219440883380304 | erot = 0.501436812694108 | epot = -15.3457814382033 | etot = -14.6249037421289 +877000 ekin = 0.218302972736541 | erot = 0.490831150818269 | epot = -15.3340378656425 | etot = -14.6249037420877 +878000 ekin = 0.221492456263516 | erot = 0.479728387736696 | epot = -15.3261245861012 | etot = -14.624903742101 +879000 ekin = 0.228756262275047 | erot = 0.468225594693746 | epot = -15.3218855991288 | etot = -14.62490374216 +880000 ekin = 0.23916916008879 | erot = 0.456378166082174 | epot = -15.3204510684128 | etot = -14.6249037422418 +881000 ekin = 0.251443176614632 | erot = 0.444238659513065 | epot = -15.3205855784454 | etot = -14.6249037423177 +882000 ekin = 0.264330844663881 | erot = 0.43190128969608 | epot = -15.3211358767216 | etot = -14.6249037423616 +883000 ekin = 0.276992343361879 | erot = 0.419534292632584 | epot = -15.3214303783539 | etot = -14.6249037423594 +884000 ekin = 0.289210952362963 | erot = 0.407386172192775 | epot = -15.3215008668683 | etot = -14.6249037423126 +885000 ekin = 0.301394205511005 | erot = 0.395760928443894 | epot = -15.3220588761927 | etot = -14.6249037422378 +886000 ekin = 0.31436859920589 | erot = 0.384968165379889 | epot = -15.3242405067469 | etot = -14.6249037421611 +887000 ekin = 0.329038341775477 | erot = 0.375262338090619 | epot = -15.3292044219764 | etot = -14.6249037421103 +888000 ekin = 0.346015111155314 | erot = 0.366788650328168 | epot = -15.3377075035892 | etot = -14.6249037421057 +889000 ekin = 0.365329693883282 | erot = 0.35955094737734 | epot = -15.3497843834164 | etot = -14.6249037421558 +890000 ekin = 0.386310696216818 | erot = 0.353410826838142 | epot = -15.3646252653079 | etot = -14.6249037422529 +891000 ekin = 0.407668087054666 | erot = 0.348119126036796 | epot = -15.3806909554674 | etot = -14.6249037423759 +892000 ekin = 0.427761236102702 | erot = 0.343372786942168 | epot = -15.396037765541 | etot = -14.6249037424962 +893000 ekin = 0.444977236018704 | erot = 0.338883525692821 | epot = -15.4087645042964 | etot = -14.6249037425849 +894000 ekin = 0.458112158679596 | erot = 0.334441343917346 | epot = -15.4174572452184 | etot = -14.6249037426214 +895000 ekin = 0.466648008330968 | erot = 0.329956933565266 | epot = -15.4215086844955 | etot = -14.6249037425992 +896000 ekin = 0.470850232518833 | erot = 0.325472374552695 | epot = -15.421226349598 | etot = -14.6249037425264 +897000 ekin = 0.471664510487189 | erot = 0.321137893833246 | epot = -15.4177061467443 | etot = -14.6249037424239 +898000 ekin = 0.470447771985121 | erot = 0.31716128210791 | epot = -15.4125127964118 | etot = -14.6249037423187 +899000 ekin = 0.468609320535131 | erot = 0.31374324783162 | epot = -15.4072563106044 | etot = -14.6249037422377 +900000 ekin = 0.467255363896452 | erot = 0.311015004595572 | epot = -15.4031741106926 | etot = -14.6249037422006 +901000 ekin = 0.466923299456765 | erot = 0.308993431077939 | epot = -15.4008204727507 | etot = -14.624903742216 +902000 ekin = 0.467466399705909 | erot = 0.307564919774022 | epot = -15.3999350617589 | etot = -14.624903742279 +903000 ekin = 0.468112799245423 | erot = 0.30650258938551 | epot = -15.3995191310034 | etot = -14.6249037423724 +904000 ekin = 0.467682260081114 | erot = 0.305513914729626 | epot = -15.3980999172821 | etot = -14.6249037424714 +905000 ekin = 0.464906903208319 | erot = 0.304308207539406 | epot = -15.3941188532968 | etot = -14.6249037425491 +906000 ekin = 0.458775313350499 | erot = 0.302667437698498 | epot = -15.3863464936332 | etot = -14.6249037425842 +907000 ekin = 0.448811106797387 | erot = 0.300501710925559 | epot = -15.3742165602889 | etot = -14.624903742566 +908000 ekin = 0.435212888278633 | erot = 0.297873922704189 | epot = -15.3579905534804 | etot = -14.6249037424975 +909000 ekin = 0.418821166579361 | erot = 0.294986492955396 | epot = -15.3387114019291 | etot = -14.6249037423944 +910000 ekin = 0.400928155652502 | erot = 0.292134043124591 | epot = -15.3179659410567 | etot = -14.6249037422796 +911000 ekin = 0.38299073131904 | erot = 0.289635345607532 | epot = -15.2975298191036 | etot = -14.624903742177 +912000 ekin = 0.366329155570265 | erot = 0.287762457046 | epot = -15.2789953547218 | etot = -14.6249037421055 +913000 ekin = 0.351888443631644 | erot = 0.286683662572436 | epot = -15.263475848279 | etot = -14.6249037420749 +914000 ekin = 0.340111462795988 | erot = 0.286431278414276 | epot = -15.2514464832956 | etot = -14.6249037420854 +915000 ekin = 0.330936398540546 | erot = 0.286898247266849 | epot = -15.2427383879358 | etot = -14.6249037421284 +916000 ekin = 0.32389927160205 | erot = 0.287861143478129 | epot = -15.2366641572708 | etot = -14.6249037421907 +917000 ekin = 0.318302399047882 | erot = 0.289022784864801 | epot = -15.2322289261694 | etot = -14.6249037422567 +918000 ekin = 0.313403328232211 | erot = 0.290065205370544 | epot = -15.2283722759156 | etot = -14.6249037423128 +919000 ekin = 0.308582994047746 | erot = 0.290702987753655 | epot = -15.2241897241503 | etot = -14.6249037423489 +920000 ekin = 0.303462620955297 | erot = 0.290727692024701 | epot = -15.2190940553404 | etot = -14.6249037423604 +921000 ekin = 0.297952758523176 | erot = 0.290036267627134 | epot = -15.2128927684984 | etot = -14.624903742348 +922000 ekin = 0.292232329167479 | erot = 0.288639696922892 | epot = -15.2057757684081 | etot = -14.6249037423177 +923000 ekin = 0.286668877938219 | erot = 0.286652137103033 | epot = -15.1982247573198 | etot = -14.6249037422785 +924000 ekin = 0.281701868658443 | erot = 0.284264668755385 | epot = -15.1908702796542 | etot = -14.6249037422404 +925000 ekin = 0.277717553237889 | erot = 0.281710557644916 | epot = -15.1843318530949 | etot = -14.6249037422121 +926000 ekin = 0.274945509179126 | erot = 0.279230091666523 | epot = -15.1790793430443 | etot = -14.6249037421987 +927000 ekin = 0.273402631519641 | erot = 0.277042382113033 | epot = -15.1753487558335 | etot = -14.6249037422009 +928000 ekin = 0.272900230271313 | erot = 0.27532923254522 | epot = -15.1731332050308 | etot = -14.6249037422143 +929000 ekin = 0.273115271900815 | erot = 0.274232799537056 | epot = -15.1722518136686 | etot = -14.6249037422307 +930000 ekin = 0.273710515355576 | erot = 0.273865029643896 | epot = -15.1724792872395 | etot = -14.6249037422401 +931000 ekin = 0.274474107139751 | erot = 0.274323617228769 | epot = -15.1737014666023 | etot = -14.6249037422338 +932000 ekin = 0.275440857683152 | erot = 0.275707340216854 | epot = -15.176051940107 | etot = -14.624903742207 +933000 ekin = 0.276957575781874 | erot = 0.278123705988361 | epot = -15.1799850239313 | etot = -14.6249037421611 +934000 ekin = 0.279664435383878 | erot = 0.281683992543418 | epot = -15.1862521700318 | etot = -14.6249037421045 +935000 ekin = 0.284382433296915 | erot = 0.286484503522641 | epot = -15.1957706788708 | etot = -14.6249037420512 +936000 ekin = 0.291920557579979 | erot = 0.292577187598074 | epot = -15.2094014871964 | etot = -14.6249037420184 +937000 ekin = 0.302840159169775 | erot = 0.299936553990588 | epot = -15.2276804551825 | etot = -14.6249037420221 +938000 ekin = 0.317231541763407 | erot = 0.308432066638773 | epot = -15.2505673504752 | etot = -14.6249037420731 +939000 ekin = 0.334562734704664 | erot = 0.317815317270636 | epot = -15.2772817941479 | etot = -14.6249037421726 +940000 ekin = 0.353649521805238 | erot = 0.327729086105133 | epot = -15.3062823502217 | etot = -14.6249037423114 +941000 ekin = 0.372770367646981 | erot = 0.337741122003566 | epot = -15.3354152321204 | etot = -14.6249037424699 +942000 ekin = 0.389915662531947 | erot = 0.347399749799135 | epot = -15.3622191549531 | etot = -14.6249037426221 +943000 ekin = 0.403126345739486 | erot = 0.356302369934052 | epot = -15.3843324584141 | etot = -14.6249037427406 +944000 ekin = 0.410851754406517 | erot = 0.364163156178947 | epot = -15.3999186533885 | etot = -14.624903742803 +945000 ekin = 0.412247920960694 | erot = 0.370864511414574 | epot = -15.4080161751724 | etot = -14.6249037427972 +946000 ekin = 0.407348747780355 | erot = 0.376479254457633 | epot = -15.4087317449614 | etot = -14.6249037427235 +947000 ekin = 0.397071124217177 | erot = 0.381256899558804 | epot = -15.4032317663713 | etot = -14.6249037425953 +948000 ekin = 0.383053455726579 | erot = 0.385576026491136 | epot = -15.3935332246539 | etot = -14.6249037424362 +949000 ekin = 0.367364810070546 | erot = 0.389872987609663 | epot = -15.382141539954 | etot = -14.6249037422738 +950000 ekin = 0.352149150211141 | erot = 0.394562514443112 | epot = -15.371615406789 | etot = -14.6249037421348 +951000 ekin = 0.339280178143099 | erot = 0.399966938641359 | epot = -15.3641508588234 | etot = -14.6249037420389 +952000 ekin = 0.330096120379237 | erot = 0.406268489131811 | epot = -15.3612683515071 | etot = -14.6249037419961 +953000 ekin = 0.325261831669684 | erot = 0.413492937870729 | epot = -15.3636585115451 | etot = -14.6249037420047 +954000 ekin = 0.324774911929383 | erot = 0.421526046053159 | epot = -15.3712047000361 | etot = -14.6249037420535 +955000 ekin = 0.328098170459405 | erot = 0.43015685816017 | epot = -15.3831587707447 | etot = -14.6249037421252 +956000 ekin = 0.334370903123805 | erot = 0.439135698166764 | epot = -15.3984103434923 | etot = -14.6249037422018 +957000 ekin = 0.342633913360331 | erot = 0.448231239799098 | epot = -15.415768895429 | etot = -14.6249037422696 +958000 ekin = 0.352004139469646 | erot = 0.457271615167415 | epot = -15.4341794969597 | etot = -14.6249037423226 +959000 ekin = 0.361755395785228 | erot = 0.466159587643494 | epot = -15.4528187257923 | etot = -14.6249037423635 +960000 ekin = 0.371296348402955 | erot = 0.474860087932416 | epot = -15.4710601787363 | etot = -14.6249037424009 +961000 ekin = 0.380073790912418 | erot = 0.483367158174937 | epot = -15.4883446915324 | etot = -14.624903742445 +962000 ekin = 0.387455548950117 | erot = 0.491663490520803 | epot = -15.5040227819739 | etot = -14.624903742503 +963000 ekin = 0.392654097311874 | erot = 0.49968729563245 | epot = -15.5172451355191 | etot = -14.6249037425748 +964000 ekin = 0.394737939559185 | erot = 0.507318071995981 | epot = -15.5269597542072 | etot = -14.624903742652 +965000 ekin = 0.392748486467115 | erot = 0.514386334667554 | epot = -15.5320385638537 | etot = -14.6249037427191 +966000 ekin = 0.38590547325284 | erot = 0.520705106527849 | epot = -15.5315143225377 | etot = -14.624903742757 +967000 ekin = 0.373852021645421 | erot = 0.526114369234909 | epot = -15.5248701336288 | etot = -14.6249037427485 +968000 ekin = 0.356869417135994 | erot = 0.530525868585158 | epot = -15.5122990284054 | etot = -14.6249037426842 +969000 ekin = 0.335986889834556 | erot = 0.533955228284217 | epot = -15.4948458606857 | etot = -14.624903742567 +970000 ekin = 0.312927788672648 | erot = 0.536531428461786 | epot = -15.4743629595477 | etot = -14.6249037424133 +971000 ekin = 0.289872105907182 | erot = 0.538479668129509 | epot = -15.4532555162878 | etot = -14.6249037422511 +972000 ekin = 0.269070232407033 | erot = 0.540080898361602 | epot = -15.4340548728818 | etot = -14.6249037421131 +973000 ekin = 0.252397022945933 | erot = 0.54161782723094 | epot = -15.4189185922051 | etot = -14.6249037420282 +974000 ekin = 0.240964852823081 | erot = 0.543321042152107 | epot = -15.4091896369882 | etot = -14.624903742013 +975000 ekin = 0.23490216482483 | erot = 0.545328986458791 | epot = -15.4051348933517 | etot = -14.6249037420681 +976000 ekin = 0.233353466622718 | erot = 0.547671994180028 | epot = -15.4059292029808 | etot = -14.624903742178 +977000 ekin = 0.23469220109011 | erot = 0.550284513867316 | epot = -15.4098804572738 | etot = -14.6249037423163 +978000 ekin = 0.236887903181319 | erot = 0.553043053342949 | epot = -15.4148346989756 | etot = -14.6249037424513 +979000 ekin = 0.237945797132614 | erot = 0.555821040963938 | epot = -15.4186705806485 | etot = -14.624903742552 +980000 ekin = 0.236334546964098 | erot = 0.558547250125554 | epot = -15.4197855396836 | etot = -14.624903742594 +981000 ekin = 0.231322843924842 | erot = 0.561252158433111 | epot = -15.4174787449233 | etot = -14.6249037425653 +982000 ekin = 0.223154169545187 | erot = 0.564087592075058 | epot = -15.4121455040898 | etot = -14.6249037424696 +983000 ekin = 0.213008719539848 | erot = 0.567310103887051 | epot = -15.405222565754 | etot = -14.6249037423271 +984000 ekin = 0.202740628548823 | erot = 0.571227590062905 | epot = -15.3988719607832 | etot = -14.6249037421715 +985000 ekin = 0.19443566515497 | erot = 0.576119771488149 | epot = -15.395459178685 | etot = -14.6249037420419 +986000 ekin = 0.189894304519326 | erot = 0.582152858152867 | epot = -15.3969509046438 | etot = -14.6249037419716 +987000 ekin = 0.190182835425093 | erot = 0.589313613953994 | epot = -15.4044001913574 | etot = -14.6249037419783 +988000 ekin = 0.195390213187501 | erot = 0.597385005524193 | epot = -15.4176789607687 | etot = -14.624903742057 +989000 ekin = 0.204671362362471 | erot = 0.605974905403898 | epot = -15.4355500099488 | etot = -14.6249037421824 +990000 ekin = 0.216563394578787 | erot = 0.614593273597699 | epot = -15.4560604104926 | etot = -14.6249037423161 +991000 ekin = 0.229465191862139 | erot = 0.622757127490779 | epot = -15.4771260617733 | etot = -14.6249037424204 +992000 ekin = 0.242114271128949 | erot = 0.630092599917091 | epot = -15.4971106135164 | etot = -14.6249037424704 +993000 ekin = 0.253902581480084 | erot = 0.636403793831659 | epot = -15.5152101177729 | etot = -14.6249037424612 +994000 ekin = 0.264939510335902 | erot = 0.641689105048086 | epot = -15.5315323577919 | etot = -14.6249037424079 +995000 ekin = 0.275864888579236 | erot = 0.646102898208602 | epot = -15.5468715291263 | etot = -14.6249037423384 +996000 ekin = 0.287497820770256 | erot = 0.649877086441226 | epot = -15.5622786494954 | etot = -14.6249037422839 +997000 ekin = 0.300450307467438 | erot = 0.65322742357329 | epot = -15.5785814733092 | etot = -14.6249037422685 +998000 ekin = 0.314829914377602 | erot = 0.656270894957618 | epot = -15.5960045516385 | etot = -14.6249037423033 +999000 ekin = 0.330110494517114 | erot = 0.658973630822449 | epot = -15.6139878677246 | etot = -14.624903742385 +1000000 ekin = 0.345190458650495 | erot = 0.661138339466907 | epot = -15.6312325406154 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 20.5464 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42051.215 tau/day, 48670.388 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.716 | 16.716 | 16.716 | 0.0 | 81.36 +Bond | 0.6285 | 0.6285 | 0.6285 | 0.0 | 3.06 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.187 | 0.187 | 0.187 | 0.0 | 0.91 +Output | 6e-06 | 6e-06 | 6e-06 | 0.0 | 0.00 +Modify | 2.7186 | 2.7186 | 2.7186 | 0.0 | 13.23 +Other | | 0.2965 | | | 1.44 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 new file mode 100644 index 0000000000..60722d1063 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000189 secs + read_data CPU = 0.003302 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929595 | erot = 0.00193726360268106 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075461 | erot = 0.00770914672939826 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081537 | erot = 0.017197232864929 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.055128304350968 | erot = 0.0302085305548261 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715777 | erot = 0.0464820547542036 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.11433112154675 | erot = 0.0656980211282502 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.14765386656188 | erot = 0.0874894888755877 | epot = -14.8600470976311 | etot = -14.6249037421936 +8000 ekin = 0.18160209956019 | erot = 0.111456095727761 | epot = -14.9179619375912 | etot = -14.6249037423032 +9000 ekin = 0.214852894725897 | erot = 0.137179311245239 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956005 | erot = 0.164238435218469 | epot = -15.0353693296649 | etot = -14.6249037424904 +11000 ekin = 0.274743080419017 | erot = 0.192226420003323 | epot = -15.091873242983 | etot = -14.6249037425607 +12000 ekin = 0.299647141765663 | erot = 0.220764512146746 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860927 | erot = 0.249514690530647 | epot = -15.1948403520386 | etot = -14.624903742647 +14000 ekin = 0.336773734884323 | erot = 0.278188933730603 | epot = -15.2398664112794 | etot = -14.6249037426645 +15000 ekin = 0.34860541376287 | erot = 0.306554508009539 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097832 | erot = 0.334434770083873 | epot = -15.3153193418403 | etot = -14.6249037426586 +17000 ekin = 0.359087701059401 | erot = 0.361705441666651 | epot = -15.3456968853665 | etot = -14.6249037426405 +18000 ekin = 0.358203710992248 | erot = 0.388286889516457 | epot = -15.3713943431244 | etot = -14.6249037426157 +19000 ekin = 0.353668912555266 | erot = 0.414133518537258 | epot = -15.3927061736789 | etot = -14.6249037425864 +20000 ekin = 0.345865220775347 | erot = 0.439221805285588 | epot = -15.4099907686155 | etot = -14.6249037425546 +21000 ekin = 0.335201981146553 | erot = 0.463538642606666 | epot = -15.423644366275 | etot = -14.6249037425218 +22000 ekin = 0.322105588835009 | erot = 0.487071492273222 | epot = -15.4340808235974 | etot = -14.6249037424892 +23000 ekin = 0.307010918596293 | erot = 0.509801406229522 | epot = -15.4417160672835 | etot = -14.6249037424577 +24000 ekin = 0.290352786033317 | erot = 0.53169940050183 | epot = -15.4469559289633 | etot = -14.6249037424281 +25000 ekin = 0.272556500902201 | erot = 0.552726088759337 | epot = -15.4501863320625 | etot = -14.624903742401 +26000 ekin = 0.254027484079225 | erot = 0.572834017299149 | epot = -15.451765243755 | etot = -14.6249037423766 +27000 ekin = 0.235140665216512 | erot = 0.591971851501351 | epot = -15.4520162590732 | etot = -14.6249037423553 +28000 ekin = 0.216230835846381 | erot = 0.610089455964456 | epot = -15.4512240341482 | etot = -14.6249037423373 +29000 ekin = 0.197585285158732 | erot = 0.627142960082751 | epot = -15.4496319875638 | etot = -14.6249037423223 +30000 ekin = 0.179439940173485 | erot = 0.643099062793524 | epot = -15.4474427452772 | etot = -14.6249037423102 +31000 ekin = 0.161979935826275 | erot = 0.657938056392414 | epot = -15.4448217345188 | etot = -14.6249037423001 +32000 ekin = 0.145345108983154 | erot = 0.671655297434073 | epot = -15.4419041487088 | etot = -14.6249037422916 +33000 ekin = 0.129640400345301 | erot = 0.684261083518649 | epot = -15.4388052261477 | etot = -14.6249037422838 +34000 ekin = 0.114950474500096 | erot = 0.695779112936577 | epot = -15.4356333297123 | etot = -14.6249037422756 +35000 ekin = 0.101357103460395 | erot = 0.706243888527945 | epot = -15.4325047342545 | etot = -14.6249037422661 +36000 ekin = 0.0889576334571495 | erot = 0.715697403164658 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290869 | erot = 0.724185638635694 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.0683037091548152 | erot = 0.731755309647459 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394574 | erot = 0.738451228922887 | epot = -15.4238026038658 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676698 | erot = 0.744314557682062 | epot = -15.4238018913317 | etot = -14.624903742182 +41000 ekin = 0.0510142787133431 | erot = 0.749382063190686 | epot = -15.425300084064 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157122 | erot = 0.753686350478873 | epot = -15.4286432497339 | etot = -14.6249037421393 +43000 ekin = 0.0519969858277791 | erot = 0.757256889238925 | epot = -15.4341576171884 | etot = -14.6249037421217 +44000 ekin = 0.0570968352183795 | erot = 0.760121540481331 | epot = -15.4421221178083 | etot = -14.6249037421086 +45000 ekin = 0.0655321553469052 | erot = 0.762308219230389 | epot = -15.4527441166787 | etot = -14.6249037421014 +46000 ekin = 0.077391880036667 | erot = 0.763846321567477 | epot = -15.4661419437046 | etot = -14.6249037421005 +47000 ekin = 0.0926650518886644 | erot = 0.764767599959881 | epot = -15.4823363939543 | etot = -14.6249037421058 +48000 ekin = 0.111241466890937 | erot = 0.765106283689481 | epot = -15.5012514926974 | etot = -14.624903742117 +49000 ekin = 0.132920935183018 | erot = 0.764898395951864 | epot = -15.5227230732682 | etot = -14.6249037421333 +50000 ekin = 0.157428432862217 | erot = 0.764180392178735 | epot = -15.5465125671948 | etot = -14.6249037421538 +51000 ekin = 0.184431879186323 | erot = 0.762987403181098 | epot = -15.572323024545 | etot = -14.6249037421776 +52000 ekin = 0.213559336999553 | erot = 0.761351471408863 | epot = -15.5998145506122 | etot = -14.6249037422038 +53000 ekin = 0.244412677541706 | erot = 0.759300175100794 | epot = -15.6286165948746 | etot = -14.6249037422321 +54000 ekin = 0.276574826726782 | erot = 0.756855909735936 | epot = -15.6583344787253 | etot = -14.6249037422625 +55000 ekin = 0.309607708697251 | erot = 0.754035838659022 | epot = -15.6885472896524 | etot = -14.6249037422961 +56000 ekin = 0.343038597242195 | erot = 0.750852192167276 | epot = -15.7187945317442 | etot = -14.6249037423347 +57000 ekin = 0.376334705011675 | erot = 0.747312289063632 | epot = -15.748550736456 | etot = -14.6249037423806 +58000 ekin = 0.408870193943514 | erot = 0.743417624903406 | epot = -15.7771915612831 | etot = -14.6249037424361 +59000 ekin = 0.439895666476151 | erot = 0.739161690570044 | epot = -15.8039610995489 | etot = -14.6249037425027 +60000 ekin = 0.468524372325882 | erot = 0.734526514748492 | epot = -15.8279546296535 | etot = -14.6249037425791 +61000 ekin = 0.493750804630977 | erot = 0.729479048549992 | epot = -15.8481335958426 | etot = -14.6249037426617 +62000 ekin = 0.514511417905742 | erot = 0.723968952962828 | epot = -15.8633841136118 | etot = -14.6249037427432 +63000 ekin = 0.529785687820863 | erot = 0.717929490923054 | epot = -15.8726189215585 | etot = -14.6249037428146 +64000 ekin = 0.538722043350041 | erot = 0.711282639869802 | epot = -15.8749084260858 | etot = -14.624903742866 +65000 ekin = 0.540763046401972 | erot = 0.703948378732391 | epot = -15.8696151680244 | etot = -14.62490374289 +66000 ekin = 0.535742115227036 | erot = 0.695856780686584 | epot = -15.8565026387959 | etot = -14.6249037428823 +67000 ekin = 0.523930969354304 | erot = 0.68696057843429 | epot = -15.8357952906313 | etot = -14.6249037428428 +68000 ekin = 0.506029704478312 | erot = 0.677245632039928 | epot = -15.8081790792934 | etot = -14.6249037427752 +69000 ekin = 0.483104826200259 | erot = 0.666737270644213 | epot = -15.7747458395309 | etot = -14.6249037426864 +70000 ekin = 0.456490218293525 | erot = 0.655501536742973 | epot = -15.7368954976211 | etot = -14.6249037425846 +71000 ekin = 0.427669918862827 | erot = 0.643641521525979 | epot = -15.696215182867 | etot = -14.6249037424782 +72000 ekin = 0.398160338931837 | erot = 0.631289876690699 | epot = -15.6543539579978 | etot = -14.6249037423753 +73000 ekin = 0.369405258277091 | erot = 0.618599034382457 | epot = -15.6129080349413 | etot = -14.6249037422818 +74000 ekin = 0.342691749042478 | erot = 0.605730669564096 | epot = -15.573326160809 | etot = -14.6249037422024 +75000 ekin = 0.319090526807116 | erot = 0.592845634905565 | epot = -15.5368399038526 | etot = -14.6249037421399 +76000 ekin = 0.299420611427649 | erot = 0.580095163563256 | epot = -15.5044195170865 | etot = -14.6249037420956 +77000 ekin = 0.284235504575202 | erot = 0.567613716752232 | epot = -15.476752963397 | etot = -14.6249037420696 +78000 ekin = 0.273826140866745 | erot = 0.555513536863883 | epot = -15.4542434197916 | etot = -14.624903742061 +79000 ekin = 0.268234635497765 | erot = 0.54388078034531 | epot = -15.437019157912 | etot = -14.6249037420689 +80000 ekin = 0.267272602906572 | erot = 0.532773036269537 | epot = -15.4249493812683 | etot = -14.6249037420922 +81000 ekin = 0.270538934182649 | erot = 0.522218059775401 | epot = -15.417660736088 | etot = -14.62490374213 +82000 ekin = 0.27743457435936 | erot = 0.512213638247992 | epot = -15.414551954789 | etot = -14.6249037421817 +83000 ekin = 0.287175732620383 | erot = 0.502728640569106 | epot = -15.4148081154356 | etot = -14.6249037422461 +84000 ekin = 0.298811175848726 | erot = 0.493705451301405 | epot = -15.4174203694714 | etot = -14.6249037423213 +85000 ekin = 0.311252369949757 | erot = 0.485064122067327 | epot = -15.4212202344208 | etot = -14.6249037424038 +86000 ekin = 0.323325626376074 | erot = 0.476708618160845 | epot = -15.4249379870248 | etot = -14.6249037424879 +87000 ekin = 0.33385179551888 | erot = 0.468535420697723 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758587 | erot = 0.460444399763838 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920252 | erot = 0.452351304178841 | epot = -15.4234148727694 | etot = -14.6249037426704 +90000 ekin = 0.346534667470577 | erot = 0.444200535918418 | epot = -15.4156389460721 | etot = -14.6249037426831 +91000 ekin = 0.342715665476236 | erot = 0.435976333753466 | epot = -15.4035957418971 | etot = -14.6249037426674 +92000 ekin = 0.334922715851711 | erot = 0.427710377227768 | epot = -15.3875368357076 | etot = -14.6249037426281 +93000 ekin = 0.323677844434189 | erot = 0.419484336040122 | epot = -15.368065923049 | etot = -14.6249037425747 +94000 ekin = 0.309669782921695 | erot = 0.411426964072737 | epot = -15.3460004895125 | etot = -14.624903742518 +95000 ekin = 0.293600014862055 | erot = 0.403706586473305 | epot = -15.3222103438027 | etot = -14.6249037424673 +96000 ekin = 0.2760582848845 | erot = 0.396520701306389 | epot = -15.297482728618 | etot = -14.6249037424272 +97000 ekin = 0.257464456296026 | erot = 0.390084510983188 | epot = -15.2724527096758 | etot = -14.6249037423966 +98000 ekin = 0.238086767083294 | erot = 0.384619533405776 | epot = -15.24761004286 | etot = -14.6249037423709 +99000 ekin = 0.218116994126189 | erot = 0.380342481668315 | epot = -15.2233632181387 | etot = -14.6249037423442 +100000 ekin = 0.197764845956813 | erot = 0.377453964065525 | epot = -15.2001225523343 | etot = -14.6249037423119 +101000 ekin = 0.177333852671588 | erot = 0.37612662169739 | epot = -15.1783642166417 | etot = -14.6249037422727 +102000 ekin = 0.157255732179676 | erot = 0.376493003927858 | epot = -15.1586524783359 | etot = -14.6249037422283 +103000 ekin = 0.138079925449103 | erot = 0.378634329970109 | epot = -15.1416179976017 | etot = -14.6249037421825 +104000 ekin = 0.120430234291513 | erot = 0.38257179133531 | epot = -15.1279057677667 | etot = -14.6249037421398 +105000 ekin = 0.104946722393699 | erot = 0.388261944551355 | epot = -15.1181124090491 | etot = -14.6249037421041 +106000 ekin = 0.0922291289495077 | erot = 0.395597086392455 | epot = -15.1127299574201 | etot = -14.6249037420781 +107000 ekin = 0.0827918191992449 | erot = 0.404410579138415 | epot = -15.112106140401 | etot = -14.6249037420633 +108000 ekin = 0.0770336430610872 | erot = 0.414486225075909 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.0752213121179505 | erot = 0.425570202879076 | epot = -15.1256952570645 | etot = -14.6249037420675 +110000 ekin = 0.077482636424855 | erot = 0.437383858086389 | epot = -15.1397702365963 | etot = -14.6249037420851 +111000 ekin = 0.0838057148049012 | erot = 0.449635759435866 | epot = -15.1583452163524 | etot = -14.6249037421117 +112000 ekin = 0.094041131771038 | erot = 0.462031808376727 | epot = -15.1809766822944 | etot = -14.6249037421466 +113000 ekin = 0.107905661684216 | erot = 0.47428271886895 | epot = -15.2070921227424 | etot = -14.6249037421893 +114000 ekin = 0.124987416380585 | erot = 0.486108767327206 | epot = -15.2359999259466 | etot = -14.6249037422388 +115000 ekin = 0.144753474421712 | erot = 0.497242253022929 | epot = -15.2668994697393 | etot = -14.6249037422947 +116000 ekin = 0.166561593123338 | erot = 0.507428522970937 | epot = -15.2988938584497 | etot = -14.6249037423555 +117000 ekin = 0.189677527330919 | erot = 0.516426638198595 | epot = -15.3310079079494 | etot = -14.6249037424199 +118000 ekin = 0.213298790897393 | erot = 0.524010758771299 | epot = -15.3622132921543 | etot = -14.6249037424856 +119000 ekin = 0.236584576961686 | erot = 0.529973112381402 | epot = -15.3914614318934 | etot = -14.6249037425503 +120000 ekin = 0.258690301858407 | erot = 0.5341290349257 | epot = -15.4177230793954 | etot = -14.6249037426112 +121000 ekin = 0.278804196533067 | erot = 0.536324108799723 | epot = -15.4400320479983 | etot = -14.6249037426655 +122000 ekin = 0.296182819519644 | erot = 0.536442962870851 | epot = -15.4575295251011 | etot = -14.6249037427106 +123000 ekin = 0.310182446406097 | erot = 0.534418915104283 | epot = -15.4695051042545 | etot = -14.6249037427441 +124000 ekin = 0.320283972930319 | erot = 0.530243389137748 | epot = -15.4754311048325 | etot = -14.6249037427644 +125000 ekin = 0.326110081462518 | erot = 0.523973945236228 | epot = -15.4749877694694 | etot = -14.6249037427707 +126000 ekin = 0.32743470961478 | erot = 0.515739832556742 | epot = -15.468078284934 | etot = -14.6249037427624 +127000 ekin = 0.324186046690464 | erot = 0.505744172152755 | epot = -15.4548339615831 | etot = -14.6249037427398 +128000 ekin = 0.316445106704291 | erot = 0.494262185784872 | epot = -15.4356110351926 | etot = -14.6249037427034 +129000 ekin = 0.304442167762781 | erot = 0.481635256753188 | epot = -15.4109811671702 | etot = -14.6249037426542 +130000 ekin = 0.288552887156539 | erot = 0.468261006625544 | epot = -15.3817176363753 | etot = -14.6249037425933 +131000 ekin = 0.269294696165401 | erot = 0.45457995559872 | epot = -15.3487783942861 | etot = -14.6249037425219 +132000 ekin = 0.247322351785784 | erot = 0.441059661322916 | epot = -15.3132857555505 | etot = -14.6249037424418 +133000 ekin = 0.223419723871666 | erot = 0.428177456066593 | epot = -15.2765009222933 | etot = -14.624903742355 +134000 ekin = 0.19848366631698 | erot = 0.416402982921093 | epot = -15.2397903915024 | etot = -14.6249037422643 +135000 ekin = 0.173495806295277 | erot = 0.406181641002432 | epot = -15.2045811894713 | etot = -14.6249037421736 +136000 ekin = 0.149479658252776 | erot = 0.397919790440761 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996694 | erot = 0.391972186713497 | epot = -15.1443194057198 | etot = -14.6249037420096 +138000 ekin = 0.108312970525399 | erot = 0.38863170083623 | epot = -15.121848413308 | etot = -14.6249037419464 +139000 ekin = 0.0928612988417865 | erot = 0.388121053034643 | epot = -15.1058860937781 | etot = -14.6249037419017 +140000 ekin = 0.0816456573909381 | erot = 0.390586148388578 | epot = -15.0971355476584 | etot = -14.6249037418789 +141000 ekin = 0.074959634987115 | erot = 0.396090706683305 | epot = -15.0959540835502 | etot = -14.6249037418797 +142000 ekin = 0.072808553768854 | erot = 0.404612196534598 | epot = -15.1023244922079 | etot = -14.6249037419044 +143000 ekin = 0.0749117535381453 | erot = 0.416039504837322 | epot = -15.1158550003263 | etot = -14.6249037419509 +144000 ekin = 0.0807320498018154 | erot = 0.430173136684429 | epot = -15.1358089285018 | etot = -14.6249037420155 +145000 ekin = 0.0895290255830711 | erot = 0.44672889393778 | epot = -15.1611616616143 | etot = -14.6249037420935 +146000 ekin = 0.100429851262872 | erot = 0.46534582966922 | epot = -15.1906794231108 | etot = -14.6249037421787 +147000 ekin = 0.112509264558272 | erot = 0.485598823527704 | epot = -15.2230118303508 | etot = -14.6249037422648 +148000 ekin = 0.124869425792311 | erot = 0.507015469189125 | epot = -15.2567886373275 | etot = -14.6249037423461 +149000 ekin = 0.136710750658201 | erot = 0.529096273050756 | epot = -15.2907107661264 | etot = -14.6249037424174 +150000 ekin = 0.147386480805994 | erot = 0.551336607351909 | epot = -15.3236268306334 | etot = -14.6249037424755 +151000 ekin = 0.156436378415923 | erot = 0.573248570644847 | epot = -15.3545886915789 | etot = -14.6249037425181 +152000 ekin = 0.163597998371616 | erot = 0.594380933602504 | epot = -15.3828826745191 | etot = -14.624903742545 +153000 ekin = 0.168796920199645 | erot = 0.614335653334077 | epot = -15.4080363160909 | etot = -14.6249037425571 +154000 ekin = 0.172119667637843 | erot = 0.632779929091333 | epot = -15.4298033392859 | etot = -14.6249037425567 +155000 ekin = 0.173774602206439 | erot = 0.649453329864798 | epot = -15.4481316746178 | etot = -14.6249037425466 +156000 ekin = 0.174046854480218 | erot = 0.664170048550206 | epot = -15.4631206455604 | etot = -14.62490374253 +157000 ekin = 0.17325345101635 | erot = 0.67681676270221 | epot = -15.4749739562283 | etot = -14.6249037425097 +158000 ekin = 0.171704281293994 | erot = 0.687346881267705 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443700116 | erot = 0.695772131172833 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014799 | erot = 0.702152502586226 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031947 | erot = 0.706585545944227 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471987 | erot = 0.7091959147906 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581708 | erot = 0.710125892129571 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972808 | erot = 0.709527441008673 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370873 | erot = 0.707556101120943 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191322 | erot = 0.704366832057858 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.15564449680974 | erot = 0.700111698658167 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988367 | erot = 0.694939119112688 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325633 | erot = 0.688994262093866 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937839 | erot = 0.682420091513715 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146964 | erot = 0.675358520304694 | epot = -15.4662798816826 | etot = -14.6249037422309 +172000 ekin = 0.172273671159624 | erot = 0.667951149520755 | epot = -15.465128562907 | etot = -14.6249037422266 +173000 ekin = 0.180018623556126 | erot = 0.660339136127817 | epot = -15.465261501915 | etot = -14.624903742231 +174000 ekin = 0.189056055744959 | erot = 0.652661851831919 | epot = -15.4666216498214 | etot = -14.6249037422446 +175000 ekin = 0.199056860650102 | erot = 0.645054167286212 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317496 | erot = 0.637642422787083 | epot = -15.4721168664013 | etot = -14.6249037422968 +177000 ekin = 0.220052442974529 | erot = 0.630539423737744 | epot = -15.4754956090444 | etot = -14.6249037423321 +178000 ekin = 0.229904071991068 | erot = 0.623839102439468 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427838 | erot = 0.617611757778078 | epot = -15.4810476146109 | etot = -14.624903742405 +180000 ekin = 0.245419064060145 | erot = 0.611900922402911 | epot = -15.4822237288958 | etot = -14.6249037424328 +181000 ekin = 0.250203926055637 | erot = 0.606722796615544 | epot = -15.4818304651187 | etot = -14.6249037424476 +182000 ekin = 0.252761402919458 | erot = 0.602068750132192 | epot = -15.4797338954962 | etot = -14.6249037424445 +183000 ekin = 0.253262634973987 | erot = 0.597910660168958 | epot = -15.4760770375644 | etot = -14.6249037424214 +184000 ekin = 0.252195762131854 | erot = 0.594208023727366 | epot = -15.4713075282391 | etot = -14.6249037423799 +185000 ekin = 0.250326113306337 | erot = 0.590915179672999 | epot = -15.4661450353057 | etot = -14.6249037423263 +186000 ekin = 0.248586758541696 | erot = 0.587986907734991 | epot = -15.4614774085483 | etot = -14.6249037422716 +187000 ekin = 0.247909630265907 | erot = 0.585381224304124 | epot = -15.4581945967987 | etot = -14.6249037422287 +188000 ekin = 0.249029052394555 | erot = 0.583059148734203 | epot = -15.4569919433383 | etot = -14.6249037422095 +189000 ekin = 0.25230380318116 | erot = 0.580982165410166 | epot = -15.4581897108133 | etot = -14.624903742222 +190000 ekin = 0.257603763515512 | erot = 0.579108718145525 | epot = -15.4616162239286 | etot = -14.6249037422675 +191000 ekin = 0.264292655598072 | erot = 0.577391223759195 | epot = -15.4665876216979 | etot = -14.6249037423406 +192000 ekin = 0.271315385056371 | erot = 0.575774831089445 | epot = -15.4719939585754 | etot = -14.6249037424296 +193000 ekin = 0.277374539132726 | erot = 0.574198584868558 | epot = -15.4764768665205 | etot = -14.6249037425192 +194000 ekin = 0.281161076019698 | erot = 0.572598913484966 | epot = -15.4786637320983 | etot = -14.6249037425936 +195000 ekin = 0.28159263734721 | erot = 0.570914645865857 | epot = -15.4774110258526 | etot = -14.6249037426396 +196000 ekin = 0.278011867235767 | erot = 0.569092314484949 | epot = -15.4720079243697 | etot = -14.624903742649 +197000 ekin = 0.270307527593016 | erot = 0.567090473640134 | epot = -15.4623017438535 | etot = -14.6249037426204 +198000 ekin = 0.258940359976181 | erot = 0.564882125458909 | epot = -15.4487262279932 | etot = -14.6249037425581 +199000 ekin = 0.244877476699608 | erot = 0.562454912721969 | epot = -15.432236131893 | etot = -14.6249037424714 +200000 ekin = 0.229456931019031 | erot = 0.559809284042109 | epot = -15.4141699574328 | etot = -14.6249037423717 +201000 ekin = 0.214214012279214 | erot = 0.556955381706857 | epot = -15.396073136257 | etot = -14.6249037422709 +202000 ekin = 0.200701376135343 | erot = 0.553909032488835 | epot = -15.3795141508038 | etot = -14.6249037421796 +203000 ekin = 0.190329688711031 | erot = 0.550687503827458 | epot = -15.3659209346438 | etot = -14.6249037421053 +204000 ekin = 0.184246973275431 | erot = 0.547306655839924 | epot = -15.3564573711681 | etot = -14.6249037420528 +205000 ekin = 0.183262973705765 | erot = 0.543779043729182 | epot = -15.3519457594592 | etot = -14.6249037420242 +206000 ekin = 0.187816949073314 | erot = 0.5401134327365 | epot = -15.3528341238289 | etot = -14.6249037420191 +207000 ekin = 0.197980929490155 | erot = 0.536315658388532 | epot = -15.3592003299141 | etot = -14.6249037420354 +208000 ekin = 0.213487612676859 | erot = 0.532390498207104 | epot = -15.3707818529543 | etot = -14.6249037420704 +209000 ekin = 0.23377236271188 | erot = 0.528344018724915 | epot = -15.3870201235577 | etot = -14.6249037421209 +210000 ekin = 0.258021408691598 | erot = 0.524185756556645 | epot = -15.4071109074321 | etot = -14.6249037421838 +211000 ekin = 0.285222208429149 | erot = 0.519930104708152 | epot = -15.4300560553932 | etot = -14.6249037422559 +212000 ekin = 0.314215813604078 | erot = 0.515596398128299 | epot = -15.454715954066 | etot = -14.6249037423336 +213000 ekin = 0.343753634042999 | erot = 0.511207450608694 | epot = -15.4798648270648 | etot = -14.6249037424131 +214000 ekin = 0.372561594269383 | erot = 0.506786560075164 | epot = -15.5042518968341 | etot = -14.6249037424896 +215000 ekin = 0.399412456461965 | erot = 0.502353347158559 | epot = -15.5266695461789 | etot = -14.6249037425584 +216000 ekin = 0.423202666202795 | erot = 0.497919155943979 | epot = -15.5460255647614 | etot = -14.6249037426146 +217000 ekin = 0.443025226539309 | erot = 0.49348301367888 | epot = -15.561411982873 | etot = -14.6249037426548 +218000 ekin = 0.458227302378268 | erot = 0.48902929485633 | epot = -15.5721603399116 | etot = -14.624903742677 +219000 ekin = 0.468443019183614 | erot = 0.484528125251351 | epot = -15.5778748871154 | etot = -14.6249037426804 +220000 ekin = 0.473598483116428 | erot = 0.479939108990727 | epot = -15.5784413347736 | etot = -14.6249037426664 +221000 ekin = 0.473894168318623 | erot = 0.475218183432471 | epot = -15.5740160943877 | etot = -14.6249037426366 +222000 ekin = 0.469774014049581 | erot = 0.470326483973439 | epot = -15.5650042406161 | etot = -14.6249037425931 +223000 ekin = 0.461887320397625 | erot = 0.465239349169327 | epot = -15.5520304121052 | etot = -14.6249037425383 +224000 ekin = 0.451041336422898 | erot = 0.459953336121568 | epot = -15.5358984150205 | etot = -14.6249037424761 +225000 ekin = 0.438137198423164 | erot = 0.454489515561359 | epot = -15.5175304563962 | etot = -14.6249037424117 +226000 ekin = 0.424086332826599 | erot = 0.448892294163476 | epot = -15.4978823693417 | etot = -14.6249037423516 +227000 ekin = 0.409717105195494 | erot = 0.443224250669919 | epot = -15.4778450981669 | etot = -14.6249037423015 +228000 ekin = 0.395692916861841 | erot = 0.437558473222699 | epot = -15.4581551323495 | etot = -14.624903742265 +229000 ekin = 0.382463318564939 | erot = 0.431970318931165 | epot = -15.4393373797388 | etot = -14.6249037422427 +230000 ekin = 0.37025811673091 | erot = 0.426530223272703 | epot = -15.4216920822363 | etot = -14.6249037422326 +231000 ekin = 0.359118625017792 | erot = 0.42129844029256 | epot = -15.4053208075418 | etot = -14.6249037422314 +232000 ekin = 0.348949729121723 | erot = 0.416321816462675 | epot = -15.3901752878201 | etot = -14.6249037422357 +233000 ekin = 0.339575284188518 | erot = 0.411632247273729 | epot = -15.3761112737048 | etot = -14.6249037422426 +234000 ekin = 0.330784909163637 | erot = 0.407246384303507 | epot = -15.3629350357173 | etot = -14.6249037422502 +235000 ekin = 0.322367248495492 | erot = 0.403166248673538 | epot = -15.3504372394263 | etot = -14.6249037422572 +236000 ekin = 0.314129851889848 | erot = 0.399380677843492 | epot = -15.3384142719969 | etot = -14.6249037422636 +237000 ekin = 0.305908300165184 | erot = 0.395867600047875 | epot = -15.3266796424821 | etot = -14.624903742269 +238000 ekin = 0.297568064658136 | erot = 0.392597157204584 | epot = -15.3150689641364 | etot = -14.6249037422737 +239000 ekin = 0.289002756415172 | erot = 0.389535643317114 | epot = -15.3034421420096 | etot = -14.6249037422774 +240000 ekin = 0.280132201614914 | erot = 0.386650129641556 | epot = -15.2916860735363 | etot = -14.6249037422798 +241000 ekin = 0.270903172980511 | erot = 0.383913574227165 | epot = -15.2797204894881 | etot = -14.6249037422804 +242000 ekin = 0.261294311102232 | erot = 0.381310019034049 | epot = -15.2675080724143 | etot = -14.6249037422781 +243000 ekin = 0.251325265434219 | erot = 0.378839435319532 | epot = -15.2550684430252 | etot = -14.6249037422715 +244000 ekin = 0.241068460184283 | erot = 0.376521662813082 | epot = -15.2424938652572 | etot = -14.6249037422598 +245000 ekin = 0.230660579660644 | erot = 0.374398842117291 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855083 | erot = 0.372535772164452 | epot = -15.217749691239 | etot = -14.6249037422195 +247000 ekin = 0.210297920408214 | erot = 0.371017759432552 | epot = -15.2062194220322 | etot = -14.6249037421914 +248000 ekin = 0.200966973970082 | erot = 0.36994577990608 | epot = -15.1958164960362 | etot = -14.6249037421601 +249000 ekin = 0.192702752056133 | erot = 0.369429135338683 | epot = -15.1870356295227 | etot = -14.6249037421279 +250000 ekin = 0.185903524092239 | erot = 0.369576201101353 | epot = -15.1803834672915 | etot = -14.6249037420979 +251000 ekin = 0.180945546219151 | erot = 0.370484246994623 | epot = -15.1763335352865 | etot = -14.6249037420727 +252000 ekin = 0.178147956309189 | erot = 0.372229589272153 | epot = -15.1752812876364 | etot = -14.624903742055 +253000 ekin = 0.177743031464987 | erot = 0.374859230992971 | epot = -15.1775060045044 | etot = -14.6249037420464 +254000 ekin = 0.179856300054645 | erot = 0.378385037101156 | epot = -15.1831450792033 | etot = -14.6249037420475 +255000 ekin = 0.184498455786156 | erot = 0.382781080046288 | epot = -15.1921832778908 | etot = -14.6249037420584 +256000 ekin = 0.191568141872831 | erot = 0.387983970946124 | epot = -15.2044558548971 | etot = -14.6249037420782 +257000 ekin = 0.20086208487434 | erot = 0.39389562099376 | epot = -15.2196614479739 | etot = -14.6249037421058 +258000 ekin = 0.212087875566807 | erot = 0.400387498987271 | epot = -15.2373791166947 | etot = -14.6249037421406 +259000 ekin = 0.224875306192123 | erot = 0.407305396776656 | epot = -15.2570844451507 | etot = -14.6249037421819 +260000 ekin = 0.238784314763303 | erot = 0.414473950040634 | epot = -15.2781620070332 | etot = -14.6249037422292 +261000 ekin = 0.253310397642086 | erot = 0.421700596682803 | epot = -15.2999147366071 | etot = -14.6249037422822 +262000 ekin = 0.26789075041242 | erot = 0.428779149458854 | epot = -15.3215736422117 | etot = -14.6249037423404 +263000 ekin = 0.281915541778016 | erot = 0.435493571930236 | epot = -15.3423128561104 | etot = -14.6249037424021 +264000 ekin = 0.294748319449364 | erot = 0.441622773940569 | epot = -15.3612748358549 | etot = -14.624903742465 +265000 ekin = 0.305757851305535 | erot = 0.446947232466421 | epot = -15.3776088262975 | etot = -14.6249037425255 +266000 ekin = 0.314361275702592 | erot = 0.451257984268131 | epot = -15.3905230025502 | etot = -14.6249037425794 +267000 ekin = 0.320075758814341 | erot = 0.454368036195608 | epot = -15.399347537632 | etot = -14.624903742622 +268000 ekin = 0.322573111286139 | erot = 0.456125517717021 | epot = -15.4036023716517 | etot = -14.6249037426486 +269000 ekin = 0.321728949457285 | erot = 0.456427019950081 | epot = -15.4030597120627 | etot = -14.6249037426554 +270000 ekin = 0.317655198203759 | erot = 0.455228696070215 | epot = -15.397787636915 | etot = -14.624903742641 +271000 ekin = 0.310703151367757 | erot = 0.452552178356157 | epot = -15.3881590723317 | etot = -14.6249037426077 +272000 ekin = 0.3014262335366 | erot = 0.448482664562447 | epot = -15.37481264066 | etot = -14.624903742561 +273000 ekin = 0.290499502093233 | erot = 0.443158007811504 | epot = -15.3585612524143 | etot = -14.6249037425096 +274000 ekin = 0.278606962225926 | erot = 0.436750209658098 | epot = -15.3402609143472 | etot = -14.6249037424632 +275000 ekin = 0.266323480340475 | erot = 0.429443553159133 | epot = -15.320670775929 | etot = -14.6249037424294 +276000 ekin = 0.254026977157675 | erot = 0.421415402005373 | epot = -15.3003461215741 | etot = -14.6249037424111 +277000 ekin = 0.241871064453077 | erot = 0.412825312322701 | epot = -15.2796001191813 | etot = -14.6249037424055 +278000 ekin = 0.229828041579266 | erot = 0.403815416630584 | epot = -15.2585472006154 | etot = -14.6249037424055 +279000 ekin = 0.217786141145793 | erot = 0.394521119097645 | epot = -15.2372110026455 | etot = -14.6249037424021 +280000 ekin = 0.205666064593437 | erot = 0.385087703032635 | epot = -15.2156575100138 | etot = -14.6249037423877 +281000 ekin = 0.193518604274061 | erot = 0.375686870763365 | epot = -15.1941092173957 | etot = -14.6249037423582 +282000 ekin = 0.18157672074763 | erot = 0.366527860022155 | epot = -15.1730083230837 | etot = -14.624903742314 +283000 ekin = 0.170254050626075 | erot = 0.357859944224688 | epot = -15.1530177371095 | etot = -14.6249037422587 +284000 ekin = 0.160098631070491 | erot = 0.349965713706295 | epot = -15.1349680869751 | etot = -14.6249037421983 +285000 ekin = 0.151720356670846 | erot = 0.34314662552044 | epot = -15.1197707243306 | etot = -14.6249037421394 +286000 ekin = 0.145712559183964 | erot = 0.337703485421193 | epot = -15.1083197866929 | etot = -14.6249037420878 +287000 ekin = 0.142584250545026 | erot = 0.333914836093095 | epot = -15.1014028286861 | etot = -14.624903742048 +288000 ekin = 0.1427129413407 | erot = 0.33201595204283 | epot = -15.0996326354059 | etot = -14.6249037420224 +289000 ekin = 0.146320998448507 | erot = 0.332180585090171 | epot = -15.1034053255506 | etot = -14.6249037420119 +290000 ekin = 0.153472816921105 | erot = 0.334506983379138 | epot = -15.1128835423165 | etot = -14.6249037420163 +291000 ekin = 0.164086465662505 | erot = 0.339009144348392 | epot = -15.1279993520451 | etot = -14.6249037420342 +292000 ekin = 0.177952173600193 | erot = 0.345613807734964 | epot = -15.1484697233995 | etot = -14.6249037420643 +293000 ekin = 0.194750859968512 | erot = 0.354163344443286 | epot = -15.1738179465169 | etot = -14.6249037421051 +294000 ekin = 0.214068309158811 | erot = 0.364424408222176 | epot = -15.2033964595362 | etot = -14.6249037421552 +295000 ekin = 0.235403710402673 | erot = 0.376101928511166 | epot = -15.2364093811272 | etot = -14.6249037422133 +296000 ekin = 0.258174229752594 | erot = 0.388857685536638 | epot = -15.2719356575669 | etot = -14.6249037422777 +297000 ekin = 0.28171936013486 | erot = 0.402332315571688 | epot = -15.308955418053 | etot = -14.6249037423465 +298000 ekin = 0.30530968452295 | erot = 0.416169191335505 | epot = -15.3463826182751 | etot = -14.6249037424166 +299000 ekin = 0.328164426016042 | erot = 0.430038291827055 | epot = -15.3831064603285 | etot = -14.6249037424854 +300000 ekin = 0.349480947254597 | erot = 0.443657997414049 | epot = -15.4180426872175 | etot = -14.6249037425489 +301000 ekin = 0.368477349758915 | erot = 0.456812763608253 | epot = -15.4501938559697 | etot = -14.6249037426025 +302000 ekin = 0.384446573101029 | erot = 0.469364841860584 | epot = -15.478715157604 | etot = -14.6249037426423 +303000 ekin = 0.396817065634643 | erot = 0.481258609604428 | epot = -15.5029794179037 | etot = -14.6249037426647 +304000 ekin = 0.405211709647263 | erot = 0.492516637287232 | epot = -15.5226320896016 | etot = -14.6249037426671 +305000 ekin = 0.409494186866275 | erot = 0.503227368869637 | epot = -15.5376252983854 | etot = -14.6249037426495 +306000 ekin = 0.409791521883174 | erot = 0.513525227982492 | epot = -15.5482204924795 | etot = -14.6249037426138 +307000 ekin = 0.406484029568133 | erot = 0.523565033268022 | epot = -15.554952805401 | etot = -14.6249037425649 +308000 ekin = 0.400159443094258 | erot = 0.533493670193094 | epot = -15.5585568557967 | etot = -14.6249037425093 +309000 ekin = 0.391535685674106 | erot = 0.543422788904079 | epot = -15.5598622170332 | etot = -14.624903742455 +310000 ekin = 0.381364662750139 | erot = 0.553406603763137 | epot = -15.5596750089224 | etot = -14.6249037424091 +311000 ekin = 0.370335174701307 | erot = 0.563428434508751 | epot = -15.5586673515872 | etot = -14.6249037423771 +312000 ekin = 0.358994462074446 | erot = 0.573398378860501 | epot = -15.5572965832962 | etot = -14.6249037423613 +313000 ekin = 0.347704062022306 | erot = 0.583162598674582 | epot = -15.5557704030575 | etot = -14.6249037423606 +314000 ekin = 0.336637402906986 | erot = 0.592522528333631 | epot = -15.5540636736117 | etot = -14.624903742371 +315000 ekin = 0.325816357219225 | erot = 0.601260411440956 | epot = -15.5519805110472 | etot = -14.624903742387 +316000 ekin = 0.315175012816655 | erot = 0.609166451967456 | epot = -15.5492452071862 | etot = -14.6249037424021 +317000 ekin = 0.304633856553691 | erot = 0.616062831071924 | epot = -15.5456004300362 | etot = -14.6249037424106 +318000 ekin = 0.294167456686513 | erot = 0.62182086663663 | epot = -15.5408920657322 | etot = -14.624903742409 +319000 ekin = 0.283852816310304 | erot = 0.626369338623922 | epot = -15.5351258973303 | etot = -14.624903742396 +320000 ekin = 0.273891844373217 | erot = 0.629693948583815 | epot = -15.5284895353292 | etot = -14.6249037423721 +321000 ekin = 0.264607615830326 | erot = 0.631829520444979 | epot = -15.5213408786153 | etot = -14.62490374234 +322000 ekin = 0.256418665980307 | erot = 0.632847556381831 | epot = -15.5141699646654 | etot = -14.6249037423032 +323000 ekin = 0.249797892887523 | erot = 0.632842055921361 | epot = -15.5075436910745 | etot = -14.6249037422657 +324000 ekin = 0.245223011939351 | erot = 0.631916211662891 | epot = -15.5020429658331 | etot = -14.6249037422309 +325000 ekin = 0.243124676660684 | erot = 0.630171930979688 | epot = -15.4982003498434 | etot = -14.624903742203 +326000 ekin = 0.243837159968099 | erot = 0.627703310196172 | epot = -15.4964442123488 | etot = -14.6249037421845 +327000 ekin = 0.247555458534595 | erot = 0.624594349329669 | epot = -15.4970535500421 | etot = -14.6249037421778 +328000 ekin = 0.254302069317299 | erot = 0.620920422826771 | epot = -15.5001262343279 | etot = -14.6249037421838 +329000 ekin = 0.263906382978619 | erot = 0.616752378549859 | epot = -15.5055625037313 | etot = -14.6249037422028 +330000 ekin = 0.275999298196813 | erot = 0.612161709808654 | epot = -15.5130647502395 | etot = -14.624903742234 +331000 ekin = 0.290024872454789 | erot = 0.607225138478484 | epot = -15.5221537532086 | etot = -14.6249037422753 +332000 ekin = 0.305269328205604 | erot = 0.602027230533244 | epot = -15.5322003010627 | etot = -14.6249037423238 +333000 ekin = 0.320905611375339 | erot = 0.596660303338559 | epot = -15.5424696570899 | etot = -14.624903742376 +334000 ekin = 0.33604943896321 | erot = 0.591221710457376 | epot = -15.5521748918485 | etot = -14.6249037424279 +335000 ekin = 0.349821102707738 | erot = 0.585809355783106 | epot = -15.5605342009668 | etot = -14.624903742476 +336000 ekin = 0.361406827299164 | erot = 0.580516763971287 | epot = -15.5668273337868 | etot = -14.6249037425163 +337000 ekin = 0.370114335989308 | erot = 0.575429096256479 | epot = -15.5704471747923 | etot = -14.6249037425465 +338000 ekin = 0.375418963131897 | erot = 0.570621177508977 | epot = -15.5709438832049 | etot = -14.624903742564 +339000 ekin = 0.37699830668418 | erot = 0.566157982091382 | epot = -15.568060031343 | etot = -14.6249037425674 +340000 ekin = 0.374754278532065 | erot = 0.562097189039008 | epot = -15.5617552101272 | etot = -14.6249037425561 +341000 ekin = 0.368821588409643 | erot = 0.558493134368575 | epot = -15.5522184653083 | etot = -14.62490374253 +342000 ekin = 0.359561251230613 | erot = 0.555400700218343 | epot = -15.5398656939398 | etot = -14.6249037424909 +343000 ekin = 0.34753785325451 | erot = 0.55287778591816 | epot = -15.5253193816136 | etot = -14.6249037424409 +344000 ekin = 0.33348037496383 | erot = 0.55098526840084 | epot = -15.5093693857485 | etot = -14.6249037423838 +345000 ekin = 0.318228359784329 | erot = 0.549783918348214 | epot = -15.4929160204567 | etot = -14.6249037423241 +346000 ekin = 0.302667555547452 | erot = 0.54932843011035 | epot = -15.4768997279244 | etot = -14.6249037422666 +347000 ekin = 0.287661057443402 | erot = 0.549659363310377 | epot = -15.4622241629697 | etot = -14.6249037422159 +348000 ekin = 0.273982878354199 | erot = 0.550794243902694 | epot = -15.4496808644332 | etot = -14.6249037421763 +349000 ekin = 0.262260631617831 | erot = 0.552719272009444 | epot = -15.4398836457781 | etot = -14.6249037421509 +350000 ekin = 0.252932884528162 | erot = 0.555383042233064 | epot = -15.4332196689026 | etot = -14.6249037421414 +351000 ekin = 0.246225113234554 | erot = 0.558693418765032 | epot = -15.4298222741477 | etot = -14.6249037421482 +352000 ekin = 0.242146418558272 | erot = 0.56251834442516 | epot = -15.4295685051533 | etot = -14.6249037421699 +353000 ekin = 0.240507191582667 | erot = 0.566690733134521 | epot = -15.4321016669209 | etot = -14.6249037422037 +354000 ekin = 0.240955911174045 | erot = 0.571016874086999 | epot = -15.436876527507 | etot = -14.6249037422459 +355000 ekin = 0.243030568944153 | erot = 0.575286990707781 | epot = -15.4432213019441 | etot = -14.6249037422922 +356000 ekin = 0.246218336341581 | erot = 0.579286102670368 | epot = -15.4504081813502 | etot = -14.6249037423382 +357000 ekin = 0.250015504867143 | erot = 0.582803084083675 | epot = -15.4577223313313 | etot = -14.6249037423804 +358000 ekin = 0.253980003728345 | erot = 0.585636256510411 | epot = -15.4645200026548 | etot = -14.6249037424161 +359000 ekin = 0.257771924238285 | erot = 0.587595069854159 | epot = -15.470270736536 | etot = -14.6249037424435 +360000 ekin = 0.261178006692362 | erot = 0.588498175296126 | epot = -15.4745799244509 | etot = -14.6249037424624 +361000 ekin = 0.264121303803865 | erot = 0.588169931158578 | epot = -15.4771949774352 | etot = -14.6249037424728 +362000 ekin = 0.266656268947586 | erot = 0.586437607933159 | epot = -15.4779976193564 | etot = -14.6249037424757 +363000 ekin = 0.268947338173594 | erot = 0.583131261385069 | epot = -15.4769823420319 | etot = -14.6249037424733 +364000 ekin = 0.271226723299151 | erot = 0.578087502910549 | epot = -15.4742179686787 | etot = -14.624903742469 +365000 ekin = 0.273728224388467 | erot = 0.571157191000871 | epot = -15.4697891578569 | etot = -14.6249037424676 +366000 ekin = 0.276601570519792 | erot = 0.562216266683795 | epot = -15.4637215796778 | etot = -14.6249037424742 +367000 ekin = 0.279824898676098 | erot = 0.551178529879434 | epot = -15.4559071710478 | etot = -14.6249037424923 +368000 ekin = 0.283144751011445 | erot = 0.538009090150866 | epot = -15.4460575836835 | etot = -14.6249037425212 +369000 ekin = 0.286073979195581 | erot = 0.522737270878923 | epot = -15.4337149926306 | etot = -14.6249037425561 +370000 ekin = 0.287962637923446 | erot = 0.505467651700438 | epot = -15.4183340322116 | etot = -14.6249037425877 +371000 ekin = 0.288129562577258 | erot = 0.486387667907668 | epot = -15.3994209730903 | etot = -14.6249037426054 +372000 ekin = 0.286016270828658 | erot = 0.46576999808234 | epot = -15.3766900115119 | etot = -14.6249037426009 +373000 ekin = 0.28131449291777 | erot = 0.44396824694377 | epot = -15.3501864824323 | etot = -14.6249037425708 +374000 ekin = 0.274029637541844 | erot = 0.421405384814399 | epot = -15.3203387648735 | etot = -14.6249037425173 +375000 ekin = 0.264468317324484 | erot = 0.398555847613824 | epot = -15.2879279073849 | etot = -14.6249037424466 +376000 ekin = 0.253165169268526 | erot = 0.375923572597148 | epot = -15.2539924842331 | etot = -14.6249037423675 +377000 ekin = 0.240780733675043 | erot = 0.354018931407531 | epot = -15.2197034073705 | etot = -14.6249037422879 +378000 ekin = 0.228003530693319 | erot = 0.333337224178132 | epot = -15.1862444970855 | etot = -14.624903742214 +379000 ekin = 0.215478669427759 | erot = 0.314340303318484 | epot = -15.1547227148953 | etot = -14.624903742149 +380000 ekin = 0.203769466320592 | erot = 0.297441561968215 | epot = -15.1261147703835 | etot = -14.6249037420947 +381000 ekin = 0.193344913038784 | erot = 0.28299357961111 | epot = -15.1012422347014 | etot = -14.6249037420515 +382000 ekin = 0.184579097116762 | erot = 0.271277560103732 | epot = -15.0807603992407 | etot = -14.6249037420202 +383000 ekin = 0.177749902922565 | erot = 0.262494318474771 | epot = -15.0651479633987 | etot = -14.6249037420014 +384000 ekin = 0.173031383434342 | erot = 0.256757595375907 | epot = -15.0546927208061 | etot = -14.6249037419958 +385000 ekin = 0.170483112154611 | erot = 0.254091341095815 | epot = -15.049478195254 | etot = -14.6249037420036 +386000 ekin = 0.170046361592112 | erot = 0.254432809989126 | epot = -15.0493829136047 | etot = -14.6249037420235 +387000 ekin = 0.171558026226825 | erot = 0.257642587604582 | epot = -15.0541043558832 | etot = -14.6249037420518 +388000 ekin = 0.174787865438713 | erot = 0.263521131369935 | epot = -15.0632127388923 | etot = -14.6249037420836 +389000 ekin = 0.179494526901415 | erot = 0.271829477565432 | epot = -15.0762277465806 | etot = -14.6249037421138 +390000 ekin = 0.185484901052056 | erot = 0.282310127810448 | epot = -15.0926987710007 | etot = -14.6249037421382 +391000 ekin = 0.192654775275645 | erot = 0.294703495235847 | epot = -15.1122620126676 | etot = -14.6249037421561 +392000 ekin = 0.200990711955422 | erot = 0.308756153372483 | epot = -15.1346506074986 | etot = -14.6249037421707 +393000 ekin = 0.210524629688135 | erot = 0.324219483680835 | epot = -15.1596478555569 | etot = -14.624903742188 +394000 ekin = 0.221250398117909 | erot = 0.340840530849171 | epot = -15.1869946711819 | etot = -14.6249037422148 +395000 ekin = 0.233028912153377 | erot = 0.358349828150776 | epot = -15.2162824825608 | etot = -14.6249037422566 +396000 ekin = 0.24551683484774 | erot = 0.376452447323546 | epot = -15.246873024486 | etot = -14.6249037423147 +397000 ekin = 0.258149646288765 | erot = 0.394827815017102 | epot = -15.277881203691 | etot = -14.6249037423851 +398000 ekin = 0.270192540269911 | erot = 0.413141033371924 | epot = -15.3082373161009 | etot = -14.624903742459 +399000 ekin = 0.280849396853359 | erot = 0.431064534842246 | epot = -15.3368176742213 | etot = -14.6249037425257 +400000 ekin = 0.289399657315015 | erot = 0.448305349544995 | epot = -15.3626087494354 | etot = -14.6249037425754 +401000 ekin = 0.295323233787434 | erot = 0.464631356381723 | epot = -15.3848583327708 | etot = -14.6249037426017 +402000 ekin = 0.298377750400983 | erot = 0.479890206670516 | epot = -15.403171699675 | etot = -14.6249037426035 +403000 ekin = 0.298608046776455 | erot = 0.49401684483596 | epot = -15.4175286341975 | etot = -14.6249037425851 +404000 ekin = 0.296288720275777 | erot = 0.507028747324647 | epot = -15.4282212101546 | etot = -14.6249037425541 +405000 ekin = 0.291819450890444 | erot = 0.519011022290083 | epot = -15.4357342157004 | etot = -14.6249037425198 +406000 ekin = 0.285604695316647 | erot = 0.530095491696055 | epot = -15.4406039295028 | etot = -14.6249037424901 +407000 ekin = 0.2779517950128 | erot = 0.540438449781317 | epot = -15.4432939872644 | etot = -14.6249037424703 +408000 ekin = 0.269015012492784 | erot = 0.550201084797022 | epot = -15.4441198397505 | etot = -14.6249037424607 +409000 ekin = 0.258799683407146 | erot = 0.559535019811769 | epot = -15.4432384456767 | etot = -14.6249037424578 +410000 ekin = 0.247223943172528 | erot = 0.568573648692213 | epot = -15.4407013343199 | etot = -14.6249037424552 +411000 ekin = 0.234219542826923 | erot = 0.577428429926601 | epot = -15.4365517151993 | etot = -14.6249037424458 +412000 ekin = 0.219842320368698 | erot = 0.586188386128906 | epot = -15.4309344489214 | etot = -14.6249037424238 +413000 ekin = 0.20435994837526 | erot = 0.594920843620994 | epot = -15.4241845343832 | etot = -14.6249037423869 +414000 ekin = 0.188290368309867 | erot = 0.603671832826878 | epot = -15.4168659434732 | etot = -14.6249037423364 +415000 ekin = 0.17237708181712 | erot = 0.6124653242919 | epot = -15.4097461483873 | etot = -14.6249037422783 +416000 ekin = 0.157503657631228 | erot = 0.621301324615769 | epot = -15.4037087244679 | etot = -14.6249037422209 +417000 ekin = 0.144565276806289 | erot = 0.630153567597092 | epot = -15.399622586577 | etot = -14.6249037421736 +418000 ekin = 0.134326161306418 | erot = 0.638967960411968 | epot = -15.398197863863 | etot = -14.6249037421446 +419000 ekin = 0.127295713867183 | erot = 0.647663024756225 | epot = -15.3998624807619 | etot = -14.6249037421385 +420000 ekin = 0.123652074079106 | erot = 0.656133267678458 | epot = -15.4046890839134 | etot = -14.6249037421558 +421000 ekin = 0.123230332545554 | erot = 0.664256043547071 | epot = -15.4123901182848 | etot = -14.6249037421922 +422000 ekin = 0.125576493084721 | erot = 0.671901405101286 | epot = -15.4223816404263 | etot = -14.6249037422402 +423000 ekin = 0.130051930466301 | erot = 0.678943694027942 | epot = -15.4338993667852 | etot = -14.6249037422909 +424000 ekin = 0.135961143238876 | erot = 0.685273086227244 | epot = -15.4461379718019 | etot = -14.6249037423358 +425000 ekin = 0.142671659965505 | erot = 0.69080498381162 | epot = -15.4583803861461 | etot = -14.624903742369 +426000 ekin = 0.149699767318722 | erot = 0.695485561348404 | epot = -15.4700890710554 | etot = -14.6249037423883 +427000 ekin = 0.156747049208244 | erot = 0.699292628464214 | epot = -15.4809434200673 | etot = -14.6249037423948 +428000 ekin = 0.163686553654253 | erot = 0.702231990285515 | epot = -15.4908222863323 | etot = -14.6249037423925 +429000 ekin = 0.170509683514413 | erot = 0.70433031530151 | epot = -15.4997437412025 | etot = -14.6249037423866 +430000 ekin = 0.177252892951188 | erot = 0.705626025883397 | epot = -15.507782661217 | etot = -14.6249037423824 +431000 ekin = 0.183925691222352 | erot = 0.706159951516081 | epot = -15.5149893851221 | etot = -14.6249037423836 +432000 ekin = 0.190457851079565 | erot = 0.70596688379378 | epot = -15.5213284772654 | etot = -14.6249037423921 +433000 ekin = 0.196676887388984 | erot = 0.705069371776661 | epot = -15.5266500015729 | etot = -14.6249037424073 +434000 ekin = 0.202317433899364 | erot = 0.703474477741261 | epot = -15.5306956540676 | etot = -14.624903742427 +435000 ekin = 0.207056046506538 | erot = 0.701173837003675 | epot = -15.533133625958 | etot = -14.6249037424478 +436000 ekin = 0.210560164856777 | erot = 0.698146912242834 | epot = -15.5336108195658 | etot = -14.6249037424662 +437000 ekin = 0.212539330538657 | erot = 0.69436686481977 | epot = -15.5318099378375 | etot = -14.6249037424791 +438000 ekin = 0.212789433625669 | erot = 0.689808070113577 | epot = -15.5275012462234 | etot = -14.6249037424842 +439000 ekin = 0.211224885327081 | erot = 0.684454087056256 | epot = -15.5205827148631 | etot = -14.6249037424798 +440000 ekin = 0.207897417438738 | erot = 0.678304934040362 | epot = -15.5111060939442 | etot = -14.6249037424651 +441000 ekin = 0.203002684917544 | erot = 0.671382822497087 | epot = -15.4992892498551 | etot = -14.6249037424404 +442000 ekin = 0.196876783893444 | erot = 0.663735946787442 | epot = -15.485516473087 | etot = -14.6249037424062 +443000 ekin = 0.189984458135359 | erot = 0.655440346227863 | epot = -15.4703285467267 | etot = -14.6249037423634 +444000 ekin = 0.182899715135716 | erot = 0.646600090309095 | epot = -15.4544035477587 | etot = -14.6249037423138 +445000 ekin = 0.176278659807256 | erot = 0.637346059016788 | epot = -15.4385284610839 | etot = -14.6249037422598 +446000 ekin = 0.170824489262319 | erot = 0.627833490901675 | epot = -15.4235617223679 | etot = -14.6249037422039 +447000 ekin = 0.167246115781588 | erot = 0.618238375507795 | epot = -15.4103882334389 | etot = -14.6249037421495 +448000 ekin = 0.166214016011178 | erot = 0.608752709244163 | epot = -15.3998704673549 | etot = -14.6249037420996 +449000 ekin = 0.168318002547464 | erot = 0.599578546515158 | epot = -15.3928002911194 | etot = -14.6249037420568 +450000 ekin = 0.174030350885997 | erot = 0.590920601689278 | epot = -15.3898546945991 | etot = -14.6249037420239 +451000 ekin = 0.183674309612449 | erot = 0.582976972210044 | epot = -15.3915550238259 | etot = -14.6249037420034 +452000 ekin = 0.197394458885136 | erot = 0.575927582957288 | epot = -15.3982257838406 | etot = -14.6249037419982 +453000 ekin = 0.21512429096355 | erot = 0.569920414706644 | epot = -15.4099484476817 | etot = -14.6249037420115 +454000 ekin = 0.236549344238021 | erot = 0.565056494271684 | epot = -15.4265095805563 | etot = -14.6249037420466 +455000 ekin = 0.26107066649251 | erot = 0.561375729613514 | epot = -15.4473501382118 | etot = -14.6249037421058 +456000 ekin = 0.287780783018564 | erot = 0.558846520705737 | epot = -15.4715310459135 | etot = -14.6249037421892 +457000 ekin = 0.315469350478398 | erot = 0.557362227355198 | epot = -15.4977353201268 | etot = -14.6249037422932 +458000 ekin = 0.342675461160486 | erot = 0.556746783054669 | epot = -15.5243259866254 | etot = -14.6249037424102 +459000 ekin = 0.367796771323547 | erot = 0.556770049266648 | epot = -15.5494705631187 | etot = -14.6249037425286 +460000 ekin = 0.389252836428699 | erot = 0.557171234684316 | epot = -15.5713278137469 | etot = -14.6249037426338 +461000 ekin = 0.405683830371934 | erot = 0.557686417732654 | epot = -15.588273990816 | etot = -14.6249037427114 +462000 ekin = 0.41615050976317 | erot = 0.558074591843087 | epot = -15.5991288443563 | etot = -14.62490374275 +463000 ekin = 0.420292029664587 | erot = 0.558136338549784 | epot = -15.6033321109585 | etot = -14.6249037427441 +464000 ekin = 0.418399545177946 | erot = 0.557720582602229 | epot = -15.6010238704766 | etot = -14.6249037426964 +465000 ekin = 0.411377435968348 | erot = 0.556717766126943 | epot = -15.592998944713 | etot = -14.6249037426177 +466000 ekin = 0.400588481170385 | erot = 0.555041504869352 | epot = -15.5805337285651 | etot = -14.6249037425254 +467000 ekin = 0.387608315925592 | erot = 0.552604267016079 | epot = -15.5651163253806 | etot = -14.6249037424389 +468000 ekin = 0.373939506071155 | erot = 0.549294716065804 | epot = -15.5481379645132 | etot = -14.6249037423763 +469000 ekin = 0.360748545285724 | erot = 0.544964338610985 | epot = -15.5306166262455 | etot = -14.6249037423488 +470000 ekin = 0.348685397522308 | erot = 0.539428754142175 | epot = -15.5130178940236 | etot = -14.6249037423592 +471000 ekin = 0.337825425309533 | erot = 0.532485282885717 | epot = -15.4952144505958 | etot = -14.6249037424005 +472000 ekin = 0.327743216876142 | erot = 0.523944004294882 | epot = -15.4765909636297 | etot = -14.6249037424587 +473000 ekin = 0.317695625905302 | erot = 0.513665869846428 | epot = -15.4562652382673 | etot = -14.6249037425156 +474000 ekin = 0.306866206293077 | erot = 0.501599410558585 | epot = -15.4333693594052 | etot = -14.6249037425536 +475000 ekin = 0.294611572516325 | erot = 0.487807694339578 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133646186 | erot = 0.472479343852861 | epot = -15.3780372200275 | etot = -14.6249037425285 +477000 ekin = 0.265182667318923 | erot = 0.45592098927681 | epot = -15.3460073990573 | etot = -14.6249037424616 +478000 ekin = 0.248846579356572 | erot = 0.438532535944384 | epot = -15.3122828576692 | etot = -14.6249037423683 +479000 ekin = 0.232654569021534 | erot = 0.420770062233477 | epot = -15.2783283735172 | etot = -14.6249037422622 +480000 ekin = 0.217807844647013 | erot = 0.403103245642619 | epot = -15.2458148324477 | etot = -14.6249037421581 +481000 ekin = 0.205508255202962 | erot = 0.385974572359883 | epot = -15.2163865696323 | etot = -14.6249037420695 +482000 ekin = 0.19678156694235 | erot = 0.369766310247464 | epot = -15.1914516191956 | etot = -14.6249037420058 +483000 ekin = 0.192346943568308 | erot = 0.354778814406232 | epot = -15.1720294999467 | etot = -14.6249037419722 +484000 ekin = 0.192548846646656 | erot = 0.341220938396417 | epot = -15.1586735270114 | etot = -14.6249037419683 +485000 ekin = 0.197351634264863 | erot = 0.329210924265139 | epot = -15.1514663005208 | etot = -14.6249037419908 +486000 ekin = 0.20638457111255 | erot = 0.318784712513067 | epot = -15.1500730256597 | etot = -14.6249037420341 +487000 ekin = 0.219018661980825 | erot = 0.30990833731601 | epot = -15.1538307413881 | etot = -14.6249037420913 +488000 ekin = 0.234457053485159 | erot = 0.302491737711703 | epot = -15.1618525333529 | etot = -14.624903742156 +489000 ekin = 0.251825722281652 | erot = 0.296402451840958 | epot = -15.1731319163445 | etot = -14.6249037422219 +490000 ekin = 0.270257579251709 | erot = 0.291478772534598 | epot = -15.1866400940702 | etot = -14.6249037422839 +491000 ekin = 0.288968023939754 | erot = 0.287542686829926 | epot = -15.2014144531061 | etot = -14.6249037423365 +492000 ekin = 0.307321746939228 | erot = 0.284413165332613 | epot = -15.2166386546469 | etot = -14.6249037423751 +493000 ekin = 0.324889192266724 | erot = 0.281920128741297 | epot = -15.2317130634048 | etot = -14.6249037423968 +494000 ekin = 0.34148788338571 | erot = 0.279918789014045 | epot = -15.2463104147988 | etot = -14.6249037423991 +495000 ekin = 0.357200801059907 | erot = 0.27830316795437 | epot = -15.2604077113965 | etot = -14.6249037423822 +496000 ekin = 0.372363075865331 | erot = 0.277016625443997 | epot = -15.2742834436586 | etot = -14.6249037423492 +497000 ekin = 0.387510424728836 | erot = 0.276056483801624 | epot = -15.2884706508366 | etot = -14.6249037423061 +498000 ekin = 0.40328774473455 | erot = 0.275469725413449 | epot = -15.3036612124099 | etot = -14.6249037422619 +499000 ekin = 0.420322923931638 | erot = 0.275337682298311 | epot = -15.3205643484574 | etot = -14.6249037422275 +500000 ekin = 0.439078206868906 | erot = 0.275749832423424 | epot = -15.3397317815068 | etot = -14.6249037422144 +501000 ekin = 0.459699055392479 | erot = 0.27677002458918 | epot = -15.3613728222145 | etot = -14.6249037422328 +502000 ekin = 0.481887975237045 | erot = 0.278401857022953 | epot = -15.3851935745487 | etot = -14.6249037422887 +503000 ekin = 0.504836001699661 | erot = 0.280562273427077 | epot = -15.4103020175081 | etot = -14.6249037423814 +504000 ekin = 0.527242963720809 | erot = 0.283072520273854 | epot = -15.4352192264968 | etot = -14.6249037425021 +505000 ekin = 0.547444055754969 | erot = 0.285672032586941 | epot = -15.4580198309761 | etot = -14.6249037426342 +506000 ekin = 0.563636138783675 | erot = 0.288055811210013 | epot = -15.4765956927492 | etot = -14.6249037427555 +507000 ekin = 0.574166796919079 | erot = 0.289928574131231 | epot = -15.488999113894 | etot = -14.6249037428437 +508000 ekin = 0.57782515130048 | erot = 0.291063326861402 | epot = -15.4937922210432 | etot = -14.6249037428813 +509000 ekin = 0.574066827021413 | erot = 0.291350176078827 | epot = -15.4903207459603 | etot = -14.6249037428601 +510000 ekin = 0.563118031117931 | erot = 0.290823209378486 | epot = -15.4788449832791 | etot = -14.6249037427827 +511000 ekin = 0.545937816053972 | erot = 0.289659846600232 | epot = -15.4605014053163 | etot = -14.6249037426621 +512000 ekin = 0.52405192466186 | erot = 0.2881539193295 | epot = -15.4371095865088 | etot = -14.6249037425175 +513000 ekin = 0.499300074198536 | erot = 0.28667044386956 | epot = -15.4108742604381 | etot = -14.62490374237 +514000 ekin = 0.473556830411034 | erot = 0.285593013544196 | epot = -15.3840535861943 | etot = -14.6249037422391 +515000 ekin = 0.448481344235602 | erot = 0.285274677057636 | epot = -15.3586597634315 | etot = -14.6249037421383 +516000 ekin = 0.425336124988924 | erot = 0.286000471485298 | epot = -15.3362403385491 | etot = -14.6249037420749 +517000 ekin = 0.404895133581714 | erot = 0.287965811661741 | epot = -15.3177646872924 | etot = -14.624903742049 +518000 ekin = 0.387441371960463 | erot = 0.29127124708814 | epot = -15.3036163611039 | etot = -14.6249037420553 +519000 ekin = 0.372839035853544 | erot = 0.295931281214217 | epot = -15.2936740591526 | etot = -14.6249037420848 +520000 ekin = 0.360656186943702 | erot = 0.301893194868378 | epot = -15.2874531239385 | etot = -14.6249037421264 +521000 ekin = 0.350310207444023 | erot = 0.30906098360492 | epot = -15.2842749332187 | etot = -14.6249037421697 +522000 ekin = 0.341208800540165 | erot = 0.317319408449295 | epot = -15.2834319511959 | etot = -14.6249037422064 +523000 ekin = 0.332862997937259 | erot = 0.326553653087547 | epot = -15.2843203932564 | etot = -14.6249037422316 +524000 ekin = 0.324955020060425 | erot = 0.336661144000779 | epot = -15.2865199063054 | etot = -14.6249037422442 +525000 ekin = 0.317352570821777 | erot = 0.347553686772866 | epot = -15.2898099998417 | etot = -14.6249037422471 +526000 ekin = 0.310071537936686 | erot = 0.359150063852697 | epot = -15.2941253440357 | etot = -14.6249037422464 +527000 ekin = 0.30319969763028 | erot = 0.371361343284829 | epot = -15.2994647831646 | etot = -14.6249037422495 +528000 ekin = 0.296802852838071 | erot = 0.384072970478812 | epot = -15.3057795655796 | etot = -14.6249037422627 +529000 ekin = 0.290839689447108 | erot = 0.397128838352017 | epot = -15.3128722700896 | etot = -14.6249037422905 +530000 ekin = 0.285110822260319 | erot = 0.410322608856454 | epot = -15.320337173449 | etot = -14.6249037423323 +531000 ekin = 0.279260366287054 | erot = 0.423400398731268 | epot = -15.3275645074017 | etot = -14.6249037423834 +532000 ekin = 0.272835705905111 | erot = 0.4360765883685 | epot = -15.3338160367088 | etot = -14.6249037424352 +533000 ekin = 0.265395406955148 | erot = 0.448061330488109 | epot = -15.3383604799197 | etot = -14.6249037424764 +534000 ekin = 0.256640351799918 | erot = 0.459095045026538 | epot = -15.3406391393234 | etot = -14.6249037424969 +535000 ekin = 0.246533633694114 | erot = 0.46898274217995 | epot = -15.3404201183641 | etot = -14.62490374249 +536000 ekin = 0.235373881374739 | erot = 0.477620282695672 | epot = -15.3378979065248 | etot = -14.6249037424544 +537000 ekin = 0.223795203401919 | erot = 0.485006039595133 | epot = -15.3337049853922 | etot = -14.6249037423951 +538000 ekin = 0.212682661997928 | erot = 0.491234540507361 | epot = -15.3288209448297 | etot = -14.6249037423244 +539000 ekin = 0.203011536568405 | erot = 0.496472671627705 | epot = -15.3243879504539 | etot = -14.6249037422578 +540000 ekin = 0.195638496926135 | erot = 0.50092291227584 | epot = -15.3214651514142 | etot = -14.6249037422123 +541000 ekin = 0.191090437374276 | erot = 0.504781043299091 | epot = -15.3207752228744 | etot = -14.624903742201 +542000 ekin = 0.189407567632742 | erot = 0.508197267609352 | epot = -15.3225085774713 | etot = -14.6249037422292 +543000 ekin = 0.190094034781292 | erot = 0.511249275630852 | epot = -15.326247052704 | etot = -14.6249037422918 +544000 ekin = 0.192205662500225 | erot = 0.513933300995961 | epot = -15.3310427058708 | etot = -14.6249037423746 +545000 ekin = 0.194562943958487 | erot = 0.516174993404676 | epot = -15.3356416798199 | etot = -14.6249037424567 +546000 ekin = 0.196033343259802 | erot = 0.517857026727554 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.19580143908636 | erot = 0.518856237019682 | epot = -15.3395614186506 | etot = -14.6249037425445 +548000 ekin = 0.193552178457268 | erot = 0.519081068513129 | epot = -15.3375369895014 | etot = -14.624903742531 +549000 ekin = 0.189527872077315 | erot = 0.518500763845738 | epot = -15.332932378404 | etot = -14.6249037424809 +550000 ekin = 0.184464697192282 | erot = 0.517160608017039 | epot = -15.3265290476137 | etot = -14.6249037424044 +551000 ekin = 0.179447519613205 | erot = 0.515181377054168 | epot = -15.3195326389812 | etot = -14.6249037423139 +552000 ekin = 0.175731062294521 | erot = 0.512744588095886 | epot = -15.3133793926124 | etot = -14.624903742222 +553000 ekin = 0.174564310045835 | erot = 0.510067400325703 | epot = -15.3095354525117 | etot = -14.6249037421402 +554000 ekin = 0.177036897100683 | erot = 0.507372062614515 | epot = -15.309312701793 | etot = -14.6249037420778 +555000 ekin = 0.183953653121175 | erot = 0.504855061241007 | epot = -15.3137124564046 | etot = -14.6249037420424 +556000 ekin = 0.195740677803854 | erot = 0.502660902829331 | epot = -15.3233053226717 | etot = -14.6249037420385 +557000 ekin = 0.212389174813147 | erot = 0.500864749566708 | epot = -15.338157666447 | etot = -14.6249037420672 +558000 ekin = 0.23344502097276 | erot = 0.499466731744655 | epot = -15.357815494843 | etot = -14.6249037421256 +559000 ekin = 0.258048678277938 | erot = 0.498398734230019 | epot = -15.3813511547153 | etot = -14.6249037422074 +560000 ekin = 0.285022157939512 | erot = 0.49754195086514 | epot = -15.4074678511078 | etot = -14.6249037423032 +561000 ekin = 0.312990622171654 | erot = 0.496751658909336 | epot = -15.4346460234837 | etot = -14.6249037424027 +562000 ekin = 0.340519848729776 | erot = 0.495884310853372 | epot = -15.4613079020793 | etot = -14.6249037424961 +563000 ekin = 0.366249237356 | erot = 0.494821962716246 | epot = -15.4859749426474 | etot = -14.6249037425751 +564000 ekin = 0.389003340228442 | erot = 0.493490109026911 | epot = -15.5073971918898 | etot = -14.6249037426344 +565000 ekin = 0.407871381975258 | erot = 0.491866632343677 | epot = -15.5246417569902 | etot = -14.6249037426713 +566000 ekin = 0.422251605412405 | erot = 0.489981232304148 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464181 | erot = 0.48790647095657 | epot = -15.5446732590993 | etot = -14.6249037426785 +568000 ekin = 0.436733840917554 | erot = 0.485743252286935 | epot = -15.5473808358579 | etot = -14.6249037426534 +569000 ekin = 0.437172173178126 | erot = 0.483603786385869 | epot = -15.5456797021773 | etot = -14.6249037426133 +570000 ekin = 0.433727138645419 | erot = 0.481595978794116 | epot = -15.5402268600013 | etot = -14.6249037425617 +571000 ekin = 0.427141808143026 | erot = 0.479812578148763 | epot = -15.5318581287941 | etot = -14.6249037425023 +572000 ekin = 0.418294466660563 | erot = 0.478326721684033 | epot = -15.5215249307844 | etot = -14.6249037424398 +573000 ekin = 0.408121101334992 | erot = 0.477193277920611 | epot = -15.5102181216358 | etot = -14.6249037423802 +574000 ekin = 0.397514818217457 | erot = 0.476453234967311 | epot = -15.4988717955158 | etot = -14.6249037423311 +575000 ekin = 0.387207144489171 | erot = 0.476137354470425 | epot = -15.4882482412599 | etot = -14.6249037423003 +576000 ekin = 0.377649119217314 | erot = 0.476266044933562 | epot = -15.4788189064453 | etot = -14.6249037422944 +577000 ekin = 0.368920817132226 | erot = 0.476844730976786 | epot = -15.4706692904254 | etot = -14.6249037423164 +578000 ekin = 0.360700785230741 | erot = 0.477856883134822 | epot = -15.4634614107288 | etot = -14.6249037423632 +579000 ekin = 0.352319179858308 | erot = 0.479258927577157 | epot = -15.4564818498611 | etot = -14.6249037424256 +580000 ekin = 0.342901425190187 | erot = 0.480981430412776 | epot = -15.4487865980922 | etot = -14.6249037424893 +581000 ekin = 0.331586894252575 | erot = 0.482939076923953 | epot = -15.4394297137127 | etot = -14.6249037425362 +582000 ekin = 0.317784488003998 | erot = 0.485048781539638 | epot = -15.4277370120932 | etot = -14.6249037425495 +583000 ekin = 0.301409490236239 | erot = 0.487252029394849 | epot = -15.4135652621486 | etot = -14.6249037425175 +584000 ekin = 0.283039202393957 | erot = 0.489535511256142 | epot = -15.3974784560878 | etot = -14.6249037424377 +585000 ekin = 0.263933313487419 | erot = 0.491944128120081 | epot = -15.380781183926 | etot = -14.6249037423185 +586000 ekin = 0.245890887800433 | erot = 0.494582820571413 | epot = -15.3653774505512 | etot = -14.6249037421793 +587000 ekin = 0.230956405620081 | erot = 0.497607010278675 | epot = -15.3534671579451 | etot = -14.6249037420464 +588000 ekin = 0.221033841917523 | erot = 0.501205839010948 | epot = -15.3471434228734 | etot = -14.624903741945 +589000 ekin = 0.21750442850326 | erot = 0.505584588308524 | epot = -15.3479927587061 | etot = -14.6249037418943 +590000 ekin = 0.220953423088753 | erot = 0.510952138426249 | epot = -15.3568093034155 | etot = -14.6249037419005 +591000 ekin = 0.231083134064746 | erot = 0.517515644130575 | epot = -15.3735025201508 | etot = -14.6249037419554 +592000 ekin = 0.246829245753635 | erot = 0.525479282587494 | epot = -15.3972122703833 | etot = -14.6249037420422 +593000 ekin = 0.26662894973047 | erot = 0.535039778666637 | epot = -15.4265724705377 | etot = -14.6249037421406 +594000 ekin = 0.288743434935807 | erot = 0.546371032865614 | epot = -15.4600182100362 | etot = -14.6249037422348 +595000 ekin = 0.311533695301779 | erot = 0.559594229359546 | epot = -15.4960316669788 | etot = -14.6249037423175 +596000 ekin = 0.3336243482615 | erot = 0.574736425374656 | epot = -15.5332645160253 | etot = -14.6249037423892 +597000 ekin = 0.353943370598348 | erot = 0.591686591895555 | epot = -15.57053370495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224556 | erot = 0.610160828224063 | epot = -15.6067354169738 | etot = -14.6249037425252 +599000 ekin = 0.386151688530433 | erot = 0.629687420924883 | epot = -15.6407428520557 | etot = -14.6249037426004 +600000 ekin = 0.396824670884606 | erot = 0.649618644309941 | epot = -15.6713470578748 | etot = -14.6249037426803 +601000 ekin = 0.403202067553919 | erot = 0.669171693345246 | epot = -15.6972775036573 | etot = -14.6249037427582 +602000 ekin = 0.40490852829975 | erot = 0.687495721385519 | epot = -15.7173079925082 | etot = -14.6249037428229 +603000 ekin = 0.401765041348506 | erot = 0.703757265562631 | epot = -15.7304260497733 | etot = -14.6249037428622 +604000 ekin = 0.393886240081525 | erot = 0.717231476889702 | epot = -15.7360214598372 | etot = -14.624903742866 +605000 ekin = 0.38175038495462 | erot = 0.727382711583425 | epot = -15.7340368393683 | etot = -14.6249037428302 +606000 ekin = 0.366205114566941 | erot = 0.733917584160155 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460814908 | erot = 0.736798185090599 | epot = -15.7100913885695 | etot = -14.624903742664 +608000 ekin = 0.329579787369096 | erot = 0.736212623478789 | epot = -15.6906961534101 | etot = -14.6249037425622 +609000 ekin = 0.310994196071395 | erot = 0.73251127479451 | epot = -15.6684092133368 | etot = -14.6249037424709 +610000 ekin = 0.293604835884145 | erot = 0.726125549058765 | epot = -15.6446341273466 | etot = -14.6249037424037 +611000 ekin = 0.278004208601941 | erot = 0.717488389875027 | epot = -15.620396340845 | etot = -14.624903742368 +612000 ekin = 0.264353214552908 | erot = 0.706972008379807 | epot = -15.5962289652964 | etot = -14.6249037423637 +613000 ekin = 0.252415280668165 | erot = 0.694851301360494 | epot = -15.5721703244133 | etot = -14.6249037423847 +614000 ekin = 0.241662201716805 | erot = 0.681294462599433 | epot = -15.5478604067365 | etot = -14.6249037424203 +615000 ekin = 0.231427318529322 | erot = 0.666377599992121 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759027 | erot = 0.650117838829056 | epot = -15.4960998400712 | etot = -14.6249037424831 +617000 ekin = 0.210180390467373 | erot = 0.632518274251274 | epot = -15.4676024072048 | etot = -14.6249037424862 +618000 ekin = 0.19862150965634 | erot = 0.61361713210071 | epot = -15.437142384217 | etot = -14.6249037424599 +619000 ekin = 0.186670442213662 | erot = 0.593532504056955 | epot = -15.4051066886746 | etot = -14.6249037424039 +620000 ekin = 0.174951539061879 | erot = 0.572493952083693 | epot = -15.3723492334697 | etot = -14.6249037423241 +621000 ekin = 0.164335257152339 | erot = 0.550854196820419 | epot = -15.3400931962051 | etot = -14.6249037422323 +622000 ekin = 0.15576803968181 | erot = 0.529078173717942 | epot = -15.3097499555427 | etot = -14.6249037421429 +623000 ekin = 0.150083571178598 | erot = 0.507711807337566 | epot = -15.2826991205848 | etot = -14.6249037420687 +624000 ekin = 0.147843467415458 | erot = 0.487337070698791 | epot = -15.2600842801331 | etot = -14.6249037420188 +625000 ekin = 0.149245521580975 | erot = 0.468521842126362 | epot = -15.242671105704 | etot = -14.6249037419967 +626000 ekin = 0.154116108891131 | erot = 0.451772481731462 | epot = -15.2307923326229 | etot = -14.6249037420003 +627000 ekin = 0.161979086426179 | erot = 0.437494698740194 | epot = -15.2243775271902 | etot = -14.6249037420239 +628000 ekin = 0.172174902879175 | erot = 0.425965324893585 | epot = -15.2230439698325 | etot = -14.6249037420598 +629000 ekin = 0.183995029152314 | erot = 0.417314987668265 | epot = -15.2262137589216 | etot = -14.624903742101 +630000 ekin = 0.196798066694665 | erot = 0.411519917956496 | epot = -15.2332217267944 | etot = -14.6249037421432 +631000 ekin = 0.210082131921541 | erot = 0.408400457423892 | epot = -15.2433863315305 | etot = -14.6249037421851 +632000 ekin = 0.223500184825895 | erot = 0.407624312389087 | epot = -15.2560282394437 | etot = -14.6249037422287 +633000 ekin = 0.236818662196578 | erot = 0.408714108140466 | epot = -15.2704365126158 | etot = -14.6249037422787 +634000 ekin = 0.249833574952738 | erot = 0.411060882466515 | epot = -15.2857981997594 | etot = -14.6249037423402 +635000 ekin = 0.262270239999152 | erot = 0.413946987959646 | epot = -15.3011209703752 | etot = -14.6249037424164 +636000 ekin = 0.273700147361468 | erot = 0.416582412016232 | epot = -15.315186301884 | etot = -14.6249037425063 +637000 ekin = 0.283507856899438 | erot = 0.418156955201586 | epot = -15.3265685547044 | etot = -14.6249037426034 +638000 ekin = 0.290930324554196 | erot = 0.417906927432445 | epot = -15.3337409946819 | etot = -14.6249037426952 +639000 ekin = 0.295171730169193 | erot = 0.415189912094696 | epot = -15.3352653850304 | etot = -14.6249037427665 +640000 ekin = 0.29557345321463 | erot = 0.409556450349033 | epot = -15.3300336463655 | etot = -14.6249037428018 +641000 ekin = 0.291798784614145 | erot = 0.400805216305268 | epot = -15.3175077437091 | etot = -14.6249037427896 +642000 ekin = 0.283982821763269 | erot = 0.389009767281603 | epot = -15.2978963317707 | etot = -14.6249037427259 +643000 ekin = 0.272803834295158 | erot = 0.374510198234827 | epot = -15.2722177751453 | etot = -14.6249037426153 +644000 ekin = 0.259451287281963 | erot = 0.35787030323495 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.24549053850944 | erot = 0.339807577757951 | epot = -15.2102018585798 | etot = -14.6249037423124 +646000 ekin = 0.232646751227162 | erot = 0.321107525182429 | epot = -15.1786580185707 | etot = -14.6249037421611 +647000 ekin = 0.222545810224123 | erot = 0.302534738054695 | epot = -15.1499842903174 | etot = -14.6249037420386 +648000 ekin = 0.216457466201495 | erot = 0.28475201940792 | epot = -15.1261132275715 | etot = -14.624903741962 +649000 ekin = 0.215087078764636 | erot = 0.268256849270223 | epot = -15.1082476699766 | etot = -14.6249037419418 +650000 ekin = 0.218457489209105 | erot = 0.253342374384717 | epot = -15.0967036055721 | etot = -14.6249037419783 +651000 ekin = 0.225910420497396 | erot = 0.240087663214758 | epot = -15.0909018257745 | etot = -14.6249037420624 +652000 ekin = 0.236236377394498 | erot = 0.228379019530553 | epot = -15.0895191391008 | etot = -14.6249037421757 +653000 ekin = 0.247915496411967 | erot = 0.217959688821804 | epot = -15.0907789275281 | etot = -14.6249037422943 +654000 ekin = 0.259425494352017 | erot = 0.20850030571605 | epot = -15.0928295424613 | etot = -14.6249037423932 +655000 ekin = 0.269554558208103 | erot = 0.199677958220037 | epot = -15.0941362588799 | etot = -14.6249037424518 +656000 ekin = 0.277652649608963 | erot = 0.191249336850249 | epot = -15.0938057289172 | etot = -14.624903742458 +657000 ekin = 0.283765747905228 | erot = 0.183104207684344 | epot = -15.0917736980005 | etot = -14.6249037424109 +658000 ekin = 0.288620908153343 | erot = 0.175289536735983 | epot = -15.088814187211 | etot = -14.6249037423216 +659000 ekin = 0.293459924910629 | erot = 0.16800102740562 | epot = -15.0863646945268 | etot = -14.6249037422106 +660000 ekin = 0.299750121924184 | erot = 0.161545913295631 | epot = -15.0861997773238 | etot = -14.624903742104 +661000 ekin = 0.30882794580141 | erot = 0.156286808494636 | epot = -15.0900184963241 | etot = -14.624903742028 +662000 ekin = 0.321550844182293 | erot = 0.152579955314811 | epot = -15.0990345415002 | etot = -14.6249037420031 +663000 ekin = 0.338040404323162 | erot = 0.150721656676881 | epot = -15.1136658030376 | etot = -14.6249037420375 +664000 ekin = 0.35758869637966 | erot = 0.150913925254683 | epot = -15.1334063637598 | etot = -14.6249037421255 +665000 ekin = 0.378766116436051 | erot = 0.153254852725981 | epot = -15.1569247114091 | etot = -14.6249037422471 +666000 ekin = 0.399716130930405 | erot = 0.157752003177184 | epot = -15.1823718764818 | etot = -14.6249037423742 +667000 ekin = 0.418564373573293 | erot = 0.16435019288794 | epot = -15.2078183089394 | etot = -14.6249037424782 +668000 ekin = 0.433827740573583 | erot = 0.172960630437096 | epot = -15.2316921135496 | etot = -14.6249037425389 +669000 ekin = 0.444701001629416 | erot = 0.183478145303361 | epot = -15.2530828894841 | etot = -14.6249037425513 +670000 ekin = 0.451136418415458 | erot = 0.195778468142474 | epot = -15.2718186290843 | etot = -14.6249037425264 +671000 ekin = 0.453701004148267 | erot = 0.209695862329476 | epot = -15.2883006089635 | etot = -14.6249037424858 +672000 ekin = 0.453273827000247 | erot = 0.224990306459319 | epot = -15.3031678759134 | etot = -14.6249037424539 +673000 ekin = 0.450699702660583 | erot = 0.241319095059427 | epot = -15.3169225401685 | etot = -14.6249037424485 +674000 ekin = 0.446523488449384 | erot = 0.258227823779524 | epot = -15.3296550547041 | etot = -14.6249037424752 +675000 ekin = 0.440889624591433 | erot = 0.275170305160563 | epot = -15.3409636722771 | etot = -14.6249037425251 +676000 ekin = 0.43362448115233 | erot = 0.29155830650734 | epot = -15.3500865302388 | etot = -14.6249037425792 +677000 ekin = 0.424453634855728 | erot = 0.306833290384575 | epot = -15.356190667856 | etot = -14.6249037426157 +678000 ekin = 0.413265176464919 | erot = 0.320546114280114 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537246337 | erot = 0.33242808876456 | epot = -15.3576533685843 | etot = -14.6249037425734 +680000 ekin = 0.386341988792883 | erot = 0.342437977069693 | epot = -15.3536837083532 | etot = -14.6249037424906 +681000 ekin = 0.372417408218802 | erot = 0.350774050475061 | epot = -15.3480952010793 | etot = -14.6249037423855 +682000 ekin = 0.359769645089127 | erot = 0.357847594355724 | epot = -15.3425209817278 | etot = -14.624903742283 +683000 ekin = 0.349419724484513 | erot = 0.364223142874507 | epot = -15.3385466095678 | etot = -14.6249037422088 +684000 ekin = 0.341867426589617 | erot = 0.370539083006542 | epot = -15.3373102517771 | etot = -14.6249037421809 +685000 ekin = 0.336892967753541 | erot = 0.377427285880855 | epot = -15.3392239958376 | etot = -14.6249037422032 +686000 ekin = 0.333560575457532 | erot = 0.385449795149527 | epot = -15.3439141128706 | etot = -14.6249037422635 +687000 ekin = 0.330440845245698 | erot = 0.395064019975185 | epot = -15.3504086075581 | etot = -14.6249037423373 +688000 ekin = 0.325996654363842 | erot = 0.406617593545993 | epot = -15.3575179903049 | etot = -14.6249037423951 +689000 ekin = 0.31902375237829 | erot = 0.420363991129875 | epot = -15.3642914859202 | etot = -14.6249037424121 +690000 ekin = 0.309020969989285 | erot = 0.436483939358184 | epot = -15.3704086517225 | etot = -14.624903742375 +691000 ekin = 0.296388973949697 | erot = 0.455097572739975 | epot = -15.3763902889758 | etot = -14.6249037422861 +692000 ekin = 0.282408410636572 | erot = 0.476257707732277 | epot = -15.383569860531 | etot = -14.6249037421622 +693000 ekin = 0.26900853085206 | erot = 0.499923033173746 | epot = -15.3938353060564 | etot = -14.6249037420305 +694000 ekin = 0.258387685788816 | erot = 0.525918285140374 | epot = -15.4092097128507 | etot = -14.6249037419215 +695000 ekin = 0.252576275208241 | erot = 0.553894058809539 | epot = -15.4313740758797 | etot = -14.624903741862 +696000 ekin = 0.253038186234903 | erot = 0.583300660396082 | epot = -15.4612425885006 | etot = -14.6249037418696 +697000 ekin = 0.260392018277369 | erot = 0.613388418368354 | epot = -15.4986841785946 | etot = -14.6249037419489 +698000 ekin = 0.274304391463235 | erot = 0.643241879182175 | epot = -15.5424500127355 | etot = -14.6249037420901 +699000 ekin = 0.293570250406476 | erot = 0.671848180608583 | epot = -15.5903221732866 | etot = -14.6249037422715 +700000 ekin = 0.316355070233252 | erot = 0.698191700482076 | epot = -15.6394505131798 | etot = -14.6249037424645 +701000 ekin = 0.340538337282147 | erot = 0.721359481465404 | epot = -15.6868015613873 | etot = -14.6249037426397 +702000 ekin = 0.364075443764542 | erot = 0.740637254693957 | epot = -15.7296164412326 | etot = -14.6249037427741 +703000 ekin = 0.385294321874673 | erot = 0.755576369453691 | epot = -15.7657744341838 | etot = -14.6249037428555 +704000 ekin = 0.403066716719495 | erot = 0.766018576886853 | epot = -15.7939890364902 | etot = -14.6249037428839 +705000 ekin = 0.416833588997526 | erot = 0.772075474099313 | epot = -15.8138128059661 | etot = -14.6249037428693 +706000 ekin = 0.426510451502379 | erot = 0.774072055031553 | epot = -15.8254862493606 | etot = -14.6249037428266 +707000 ekin = 0.432328070474044 | erot = 0.772470813769757 | epot = -15.8297026270148 | etot = -14.624903742771 +708000 ekin = 0.434671210546527 | erot = 0.76779427950511 | epot = -15.827369232765 | etot = -14.6249037427133 +709000 ekin = 0.433963855684076 | erot = 0.760560754832016 | epot = -15.8194283531749 | etot = -14.6249037426588 +710000 ekin = 0.430621214402443 | erot = 0.751241421805289 | epot = -15.8067663788153 | etot = -14.6249037426076 +711000 ekin = 0.425061028816158 | erot = 0.740240555545361 | epot = -15.7902053269182 | etot = -14.6249037425567 +712000 ekin = 0.417748693286293 | erot = 0.727895913280463 | epot = -15.7705483490692 | etot = -14.6249037425024 +713000 ekin = 0.409245407745191 | erot = 0.714493617369743 | epot = -15.748642767557 | etot = -14.624903742442 +714000 ekin = 0.400233112896686 | erot = 0.700290376393996 | epot = -15.725427231666 | etot = -14.6249037423753 +715000 ekin = 0.391499218629782 | erot = 0.685535269234813 | epot = -15.7019382301699 | etot = -14.6249037423053 +716000 ekin = 0.38387465328674 | erot = 0.670483824808895 | epot = -15.6792622203343 | etot = -14.6249037422387 +717000 ekin = 0.37812966517224 | erot = 0.655399296057453 | epot = -15.6584327034141 | etot = -14.6249037421844 +718000 ekin = 0.374843116813924 | erot = 0.640539821857324 | epot = -15.6402866808232 | etot = -14.6249037421519 +719000 ekin = 0.374271424141617 | erot = 0.626134666228947 | epot = -15.6253098325198 | etot = -14.6249037421492 +720000 ekin = 0.376249546442333 | erot = 0.612356169201708 | epot = -15.6135094578241 | etot = -14.62490374218 +721000 ekin = 0.38015578315651 | erot = 0.599295758360665 | epot = -15.6043552837594 | etot = -14.6249037422422 +722000 ekin = 0.384962761439327 | erot = 0.586951574250039 | epot = -15.5968180780159 | etot = -14.6249037423266 +723000 ekin = 0.38937982338218 | erot = 0.575232003297926 | epot = -15.5895155690983 | etot = -14.6249037424182 +724000 ekin = 0.392071125784558 | erot = 0.563975606697306 | epot = -15.5809504749809 | etot = -14.6249037424991 +725000 ekin = 0.391913283459399 | erot = 0.552983740178749 | epot = -15.5698007661892 | etot = -14.6249037425511 +726000 ekin = 0.388241956533271 | erot = 0.542058916015903 | epot = -15.5552046151099 | etot = -14.6249037425608 +727000 ekin = 0.381032991792366 | erot = 0.531040454531963 | epot = -15.5369771888461 | etot = -14.6249037425218 +728000 ekin = 0.370971903191828 | erot = 0.519829082375402 | epot = -15.515704728005 | etot = -14.6249037424378 +729000 ekin = 0.359388263612358 | erot = 0.50839572980859 | epot = -15.4926877357432 | etot = -14.6249037423222 +730000 ekin = 0.348057580439132 | erot = 0.496773021024845 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689198661 | erot = 0.485032671408036 | epot = -15.4488391026864 | etot = -14.6249037420797 +732000 ekin = 0.333649662944534 | erot = 0.473255762297357 | epot = -15.4318091672407 | etot = -14.6249037419988 +733000 ekin = 0.333505576675517 | erot = 0.461504910073763 | epot = -15.4199142287177 | etot = -14.6249037419685 +734000 ekin = 0.338924758983124 | erot = 0.44980725448349 | epot = -15.4136357554609 | etot = -14.6249037419943 +735000 ekin = 0.34951546857607 | erot = 0.438154711902834 | epot = -15.41257392255 | etot = -14.6249037420711 +736000 ekin = 0.364111355273647 | erot = 0.426523255164468 | epot = -15.4155383526203 | etot = -14.6249037421822 +737000 ekin = 0.38099571977356 | erot = 0.414906900972945 | epot = -15.4208063630506 | etot = -14.6249037423041 +738000 ekin = 0.398229414670415 | erot = 0.403356227833102 | epot = -15.4264893849155 | etot = -14.624903742412 +739000 ekin = 0.414005860072354 | erot = 0.392007798568672 | epot = -15.4309174011272 | etot = -14.6249037424862 +740000 ekin = 0.426948743961824 | erot = 0.381091720704565 | epot = -15.4329442071836 | etot = -14.6249037425172 +741000 ekin = 0.43628364768211 | erot = 0.370910229391996 | epot = -15.4320976195812 | etot = -14.6249037425071 +742000 ekin = 0.44185000182603 | erot = 0.361789064611378 | epot = -15.4285428089066 | etot = -14.6249037424692 +743000 ekin = 0.443963491146499 | erot = 0.354012421291944 | epot = -15.4228796548611 | etot = -14.6249037424227 +744000 ekin = 0.4431781085151 | erot = 0.347758127978473 | epot = -15.4158399788814 | etot = -14.6249037423879 +745000 ekin = 0.440021184884499 | erot = 0.343050543545547 | epot = -15.4079754708096 | etot = -14.6249037423796 +746000 ekin = 0.434779146250304 | erot = 0.339744491074578 | epot = -15.3994273797281 | etot = -14.6249037424032 +747000 ekin = 0.427396883604757 | erot = 0.337545938414333 | epot = -15.3898465644716 | etot = -14.6249037424525 +748000 ekin = 0.417523045840628 | erot = 0.336066252171896 | epot = -15.3784930405232 | etot = -14.6249037425107 +749000 ekin = 0.404692764111473 | erot = 0.334898725161965 | epot = -15.3644952318288 | etot = -14.6249037425554 +750000 ekin = 0.388596287616679 | erot = 0.333700338300972 | epot = -15.3472003684819 | etot = -14.6249037425642 +751000 ekin = 0.369348367994066 | erot = 0.332259621152988 | epot = -15.3265117316703 | etot = -14.6249037425233 +752000 ekin = 0.347662572336739 | erot = 0.330533807750213 | epot = -15.3031001225191 | etot = -14.6249037424322 +753000 ekin = 0.324856373470614 | erot = 0.328645172902147 | epot = -15.2784052886784 | etot = -14.6249037423056 +754000 ekin = 0.302664104351481 | erot = 0.326836116136386 | epot = -15.2544039626582 | etot = -14.6249037421703 +755000 ekin = 0.28289840530598 | erot = 0.325392677389915 | epot = -15.2331948247539 | etot = -14.624903742058 +756000 ekin = 0.267052130149329 | erot = 0.324553861439878 | epot = -15.2165097335856 | etot = -14.6249037419964 +757000 ekin = 0.255952872034472 | erot = 0.324427480977821 | epot = -15.2052840950144 | etot = -14.6249037420021 +758000 ekin = 0.24956686325796 | erot = 0.324931841856735 | epot = -15.1994024471903 | etot = -14.6249037420756 +759000 ekin = 0.247007285742123 | erot = 0.325777353497946 | epot = -15.1976883814417 | etot = -14.6249037422016 +760000 ekin = 0.246749335490671 | erot = 0.326494279609754 | epot = -15.1981473574522 | etot = -14.6249037423518 +761000 ekin = 0.247004464362874 | erot = 0.326503456901681 | epot = -15.1984116637553 | etot = -14.6249037424907 +762000 ekin = 0.246168267683208 | erot = 0.325217160868209 | epot = -15.1962891711361 | etot = -14.6249037425847 +763000 ekin = 0.243236270174742 | erot = 0.322149322885115 | epot = -15.1902893356692 | etot = -14.6249037426093 +764000 ekin = 0.238083572628182 | erot = 0.31701054114686 | epot = -15.1799978563319 | etot = -14.6249037425569 +765000 ekin = 0.231530329806237 | erot = 0.309765883621403 | epot = -15.166199955866 | etot = -14.6249037424384 +766000 ekin = 0.225163449189886 | erot = 0.300642577938324 | epot = -15.1507097694095 | etot = -14.6249037422813 +767000 ekin = 0.220947037641663 | erot = 0.29008793628379 | epot = -15.1359387160491 | etot = -14.6249037421236 +768000 ekin = 0.220714417705789 | erot = 0.278690999515915 | epot = -15.1243091592251 | etot = -14.6249037420034 +769000 ekin = 0.225674230585351 | erot = 0.267090069999984 | epot = -15.1176680425334 | etot = -14.6249037419481 +770000 ekin = 0.23606686040605 | erot = 0.255889903618604 | epot = -15.1168605059919 | etot = -14.6249037419673 +771000 ekin = 0.251070223471186 | erot = 0.245606888556646 | epot = -15.1215808540782 | etot = -14.6249037420504 +772000 ekin = 0.268985032794879 | erot = 0.236650197272996 | epot = -15.1305389722379 | etot = -14.62490374217 +773000 ekin = 0.287649902235825 | erot = 0.229335047808992 | epot = -15.1418886923345 | etot = -14.6249037422897 +774000 ekin = 0.304971347443094 | erot = 0.223914516380436 | epot = -15.1537896061991 | etot = -14.6249037423756 +775000 ekin = 0.319422560280909 | erot = 0.220611402281974 | epot = -15.1649377049681 | etot = -14.6249037424052 +776000 ekin = 0.330375903028573 | erot = 0.21963284072128 | epot = -15.1749124861238 | etot = -14.624903742374 +777000 ekin = 0.338182326480891 | erot = 0.221157252264285 | epot = -15.184243321042 | etot = -14.6249037422968 +778000 ekin = 0.343980993504904 | erot = 0.225293639771365 | epot = -15.1941783754794 | etot = -14.6249037422032 +779000 ekin = 0.349294202147107 | erot = 0.232023926336935 | epot = -15.2062218706133 | etot = -14.6249037421292 +780000 ekin = 0.355517983707508 | erot = 0.241146781674954 | epot = -15.2215685074899 | etot = -14.6249037421074 +781000 ekin = 0.363445847501857 | erot = 0.252244149939742 | epot = -15.2405937395992 | etot = -14.6249037421576 +782000 ekin = 0.372957766808644 | erot = 0.264688770757683 | epot = -15.2625502798455 | etot = -14.6249037422792 +783000 ekin = 0.382969267748679 | erot = 0.277702579811651 | epot = -15.2855755900109 | etot = -14.6249037424505 +784000 ekin = 0.391670514066047 | erot = 0.290462881205936 | epot = -15.3070371379042 | etot = -14.6249037426322 +785000 ekin = 0.397003136152503 | erot = 0.30223788282162 | epot = -15.3241447617521 | etot = -14.624903742778 +786000 ekin = 0.397244540913489 | erot = 0.312520082334536 | epot = -15.3346683660962 | etot = -14.6249037428482 +787000 ekin = 0.391525061079608 | erot = 0.321121025638165 | epot = -15.3375498295401 | etot = -14.6249037428223 +788000 ekin = 0.380116514494719 | erot = 0.328198366843703 | epot = -15.3332186240439 | etot = -14.6249037427055 +789000 ekin = 0.364402868103514 | erot = 0.334204933642789 | epot = -15.3235115442733 | etot = -14.624903742527 +790000 ekin = 0.34654788283668 | erot = 0.339772664563971 | epot = -15.3112242897311 | etot = -14.6249037423304 +791000 ekin = 0.328969533927298 | erot = 0.345562661329334 | epot = -15.2994359374173 | etot = -14.6249037421606 +792000 ekin = 0.313783234687856 | erot = 0.352120250332508 | epot = -15.2908072270725 | etot = -14.6249037420521 +793000 ekin = 0.302371973145943 | erot = 0.359769001652795 | epot = -15.2870447168187 | etot = -14.6249037420199 +794000 ekin = 0.295192752069597 | erot = 0.368565036951676 | epot = -15.288661531079 | etot = -14.6249037420577 +795000 ekin = 0.291854072001344 | erot = 0.378316728406861 | epot = -15.2950745425493 | etot = -14.6249037421411 +796000 ekin = 0.291420477240303 | erot = 0.388659220599258 | epot = -15.3049834400759 | etot = -14.6249037422364 +797000 ekin = 0.292835767593939 | erot = 0.39916067791523 | epot = -15.3169001878199 | etot = -14.6249037423108 +798000 ekin = 0.295321690654866 | erot = 0.409429919731993 | epot = -15.329655352731 | etot = -14.6249037423441 +799000 ekin = 0.298615606685225 | erot = 0.41919526946406 | epot = -15.3427146184839 | etot = -14.6249037423347 +800000 ekin = 0.302963113078809 | erot = 0.428333265393227 | epot = -15.3562001207724 | etot = -14.6249037423004 +801000 ekin = 0.30886980741851 | erot = 0.436842111958024 | epot = -15.3706156616477 | etot = -14.6249037422712 +802000 ekin = 0.316711643345927 | erot = 0.444773620895207 | epot = -15.3863890065174 | etot = -14.6249037422763 +803000 ekin = 0.326365730601817 | erot = 0.452151664704948 | epot = -15.4034211376386 | etot = -14.6249037423318 +804000 ekin = 0.337019280357668 | erot = 0.458909057451191 | epot = -15.4208320802431 | etot = -14.6249037424342 +805000 ekin = 0.347244531512514 | erot = 0.464865921885975 | epot = -15.4370141959586 | etot = -14.6249037425601 +806000 ekin = 0.355321558015248 | erot = 0.469755825323994 | epot = -15.4499811260149 | etot = -14.6249037426756 +807000 ekin = 0.359699244804389 | erot = 0.47328839989947 | epot = -15.4578913874509 | etot = -14.624903742747 +808000 ekin = 0.359442919436746 | erot = 0.475225772200574 | epot = -15.4595724343886 | etot = -14.6249037427513 +809000 ekin = 0.354532149710961 | erot = 0.475448148012512 | epot = -15.454884040406 | etot = -14.6249037426825 +810000 ekin = 0.345927121515436 | erot = 0.473990365430211 | epot = -15.4448212294985 | etot = -14.6249037425528 +811000 ekin = 0.335391497319453 | erot = 0.471042355239708 | epot = -15.4313375949476 | etot = -14.6249037423884 +812000 ekin = 0.325122479809057 | erot = 0.466917662639856 | epot = -15.416943884672 | etot = -14.6249037422231 +813000 ekin = 0.31728183261798 | erot = 0.462001954840949 | epot = -15.4041875295485 | etot = -14.6249037420896 +814000 ekin = 0.313538689250887 | erot = 0.456696276151244 | epot = -15.3951387074148 | etot = -14.6249037420127 +815000 ekin = 0.314725301426621 | erot = 0.451368238943233 | epot = -15.3909972823742 | etot = -14.6249037420043 +816000 ekin = 0.320674745952002 | erot = 0.446320054204494 | epot = -15.3918985422185 | etot = -14.624903742062 +817000 ekin = 0.330264402529528 | erot = 0.441777145069773 | epot = -15.3969452897695 | etot = -14.6249037421702 +818000 ekin = 0.341643112115936 | erot = 0.437896324121525 | epot = -15.404443178542 | etot = -14.6249037423045 +819000 ekin = 0.352584467965967 | erot = 0.43478868897098 | epot = -15.4122768993742 | etot = -14.6249037424372 +820000 ekin = 0.360890006680921 | erot = 0.432549774286878 | epot = -15.4183435235106 | etot = -14.6249037425428 +821000 ekin = 0.364764924967774 | erot = 0.431288293594747 | epot = -15.4209569611646 | etot = -14.624903742602 +822000 ekin = 0.36310132304895 | erot = 0.431144612410167 | epot = -15.419149678065 | etot = -14.6249037426059 +823000 ekin = 0.355627506072524 | erot = 0.432293079211457 | epot = -15.4128243278395 | etot = -14.6249037425555 +824000 ekin = 0.342909508000251 | erot = 0.43492611819946 | epot = -15.4027393686613 | etot = -14.6249037424616 +825000 ekin = 0.326218347991422 | erot = 0.439222871855163 | epot = -15.3903449621884 | etot = -14.6249037423418 +826000 ekin = 0.307298067027383 | erot = 0.445309293137298 | epot = -15.3775111023813 | etot = -14.6249037422166 +827000 ekin = 0.288081469810276 | erot = 0.453218819733682 | epot = -15.3662040316499 | etot = -14.6249037421059 +828000 ekin = 0.270403517644502 | erot = 0.462862712071626 | epot = -15.358169971742 | etot = -14.6249037420259 +829000 ekin = 0.255756724313645 | erot = 0.474017347276416 | epot = -15.354677813577 | etot = -14.624903741987 +830000 ekin = 0.245120383539843 | erot = 0.486332016594477 | epot = -15.3563561421264 | etot = -14.6249037419921 +831000 ekin = 0.238883956789448 | erot = 0.499357971990473 | epot = -15.3631456708169 | etot = -14.624903742037 +832000 ekin = 0.236868645662797 | erot = 0.512595315428093 | epot = -15.3743677032021 | etot = -14.6249037421112 +833000 ekin = 0.238435989568506 | erot = 0.525550909043033 | epot = -15.3888906408115 | etot = -14.6249037421999 +834000 ekin = 0.242658569127625 | erot = 0.537797737790879 | epot = -15.405360049206 | etot = -14.6249037422875 +835000 ekin = 0.248518315375854 | erot = 0.549024910270133 | epot = -15.4224469680061 | etot = -14.6249037423601 +836000 ekin = 0.255095050222772 | erot = 0.559068449138662 | epot = -15.4390672417693 | etot = -14.6249037424078 +837000 ekin = 0.261712817640357 | erot = 0.567916383628495 | epot = -15.4545329436954 | etot = -14.6249037424265 +838000 ekin = 0.268023056778553 | erot = 0.575686784519793 | epot = -15.4686135837165 | etot = -14.6249037424181 +839000 ekin = 0.27401827032314 | erot = 0.582582979367263 | epot = -15.4815049920797 | etot = -14.6249037423893 +840000 ekin = 0.279983100774025 | erot = 0.588834754839967 | epot = -15.4937215979637 | etot = -14.6249037423497 +841000 ekin = 0.286398274628728 | erot = 0.59463702433131 | epot = -15.5059390412703 | etot = -14.6249037423103 +842000 ekin = 0.293816650983536 | erot = 0.600098453281003 | epot = -15.5188188465462 | etot = -14.6249037422817 +843000 ekin = 0.302726774569486 | erot = 0.605208920749049 | epot = -15.5328394375911 | etot = -14.6249037422726 +844000 ekin = 0.313421069061172 | erot = 0.609833296485301 | epot = -15.5481581078353 | etot = -14.6249037422889 +845000 ekin = 0.325887895394733 | erot = 0.613733577818912 | epot = -15.5645252155452 | etot = -14.6249037423315 +846000 ekin = 0.339752400962196 | erot = 0.616615984720894 | epot = -15.5812721280789 | etot = -14.6249037423958 +847000 ekin = 0.354292335348444 | erot = 0.61819407953295 | epot = -15.5973901573525 | etot = -14.6249037424711 +848000 ekin = 0.368542667423182 | erot = 0.618254639142345 | epot = -15.6117010491079 | etot = -14.6249037425423 +849000 ekin = 0.381474241843926 | erot = 0.616711095273524 | epot = -15.6230890797115 | etot = -14.6249037425941 +850000 ekin = 0.392198266661771 | erot = 0.613631554979492 | epot = -15.6307335642567 | etot = -14.6249037426155 +851000 ekin = 0.40012936773711 | erot = 0.609234588535909 | epot = -15.6342676988772 | etot = -14.6249037426042 +852000 ekin = 0.405049998797733 | erot = 0.603854451146916 | epot = -15.633808192512 | etot = -14.6249037425674 +853000 ekin = 0.407056563941561 | erot = 0.597885334648249 | epot = -15.6298456411086 | etot = -14.6249037425187 +854000 ekin = 0.406415158938748 | erot = 0.591718979210661 | epot = -15.6230378806227 | etot = -14.6249037424733 +855000 ekin = 0.403390043512858 | erot = 0.585690332509252 | epot = -15.6139841184645 | etot = -14.6249037424423 +856000 ekin = 0.398116166002726 | erot = 0.580042463525136 | epot = -15.6030623719571 | etot = -14.6249037424293 +857000 ekin = 0.390568016159967 | erot = 0.574915889724967 | epot = -15.5903876483136 | etot = -14.6249037424286 +858000 ekin = 0.380638245096081 | erot = 0.570361176880736 | epot = -15.5759031644054 | etot = -14.6249037424286 +859000 ekin = 0.368297168914653 | erot = 0.566367903415377 | epot = -15.5595688147452 | etot = -14.6249037424151 +860000 ekin = 0.353771484486348 | erot = 0.56289933566704 | epot = -15.5415745625316 | etot = -14.6249037423782 +861000 ekin = 0.337668189076058 | erot = 0.55992119051608 | epot = -15.522493121908 | etot = -14.6249037423159 +862000 ekin = 0.320982687534733 | erot = 0.55741511441171 | epot = -15.5033015441828 | etot = -14.6249037422364 +863000 ekin = 0.304965814691443 | erot = 0.555372641472256 | epot = -15.4852421983211 | etot = -14.6249037421574 +864000 ekin = 0.290872653003623 | erot = 0.553772082573975 | epot = -15.4695484776774 | etot = -14.6249037420998 +865000 ekin = 0.279660774249956 | erot = 0.552546988655193 | epot = -15.4571115049878 | etot = -14.6249037420826 +866000 ekin = 0.271730646599716 | erot = 0.551558423386406 | epot = -15.448192812101 | etot = -14.6249037421149 +867000 ekin = 0.266795961580917 | erot = 0.550582916186157 | epot = -15.44228261996 | etot = -14.624903742193 +868000 ekin = 0.263936467175858 | erot = 0.549323573880104 | epot = -15.4381637833559 | etot = -14.6249037422999 +869000 ekin = 0.261831470221839 | erot = 0.547444696243376 | epot = -15.4341799088748 | etot = -14.6249037424095 +870000 ekin = 0.259116433169107 | erot = 0.544622620095519 | epot = -15.4286427957584 | etot = -14.6249037424938 +871000 ekin = 0.25476611341807 | erot = 0.540599894777859 | epot = -15.4202697507262 | etot = -14.6249037425303 +872000 ekin = 0.248397230690975 | erot = 0.535228153627688 | epot = -15.4085291268279 | etot = -14.6249037425092 +873000 ekin = 0.240403953825284 | erot = 0.528487826572668 | epot = -15.3937955228335 | etot = -14.6249037424356 +874000 ekin = 0.23188412578265 | erot = 0.52047931782111 | epot = -15.3772671859324 | etot = -14.6249037423286 +875000 ekin = 0.224371090312889 | erot = 0.51138848970078 | epot = -15.3606633222303 | etot = -14.6249037422166 +876000 ekin = 0.219440883379249 | erot = 0.501436812694071 | epot = -15.3457814382023 | etot = -14.624903742129 +877000 ekin = 0.218302972735591 | erot = 0.490831150818216 | epot = -15.3340378656416 | etot = -14.6249037420878 +878000 ekin = 0.221492456262699 | erot = 0.479728387736622 | epot = -15.3261245861005 | etot = -14.6249037421012 +879000 ekin = 0.228756262274367 | erot = 0.468225594693664 | epot = -15.3218855991281 | etot = -14.6249037421601 +880000 ekin = 0.239169160088235 | erot = 0.456378166082075 | epot = -15.3204510684122 | etot = -14.6249037422419 +881000 ekin = 0.251443176614178 | erot = 0.444238659512956 | epot = -15.3205855784449 | etot = -14.6249037423178 +882000 ekin = 0.264330844663498 | erot = 0.431901289695958 | epot = -15.3211358767212 | etot = -14.6249037423617 +883000 ekin = 0.276992343361542 | erot = 0.419534292632451 | epot = -15.3214303783535 | etot = -14.6249037423595 +884000 ekin = 0.289210952362652 | erot = 0.407386172192625 | epot = -15.321500866868 | etot = -14.6249037423127 +885000 ekin = 0.301394205510712 | erot = 0.395760928443729 | epot = -15.3220588761924 | etot = -14.6249037422379 +886000 ekin = 0.314368599205627 | erot = 0.384968165379708 | epot = -15.3242405067466 | etot = -14.6249037421612 +887000 ekin = 0.329038341775269 | erot = 0.375262338090432 | epot = -15.3292044219761 | etot = -14.6249037421104 +888000 ekin = 0.3460151111552 | erot = 0.366788650327974 | epot = -15.337707503589 | etot = -14.6249037421058 +889000 ekin = 0.365329693883301 | erot = 0.359550947377142 | epot = -15.3497843834163 | etot = -14.6249037421559 +890000 ekin = 0.386310696217007 | erot = 0.353410826837943 | epot = -15.364625265308 | etot = -14.6249037422531 +891000 ekin = 0.40766808705505 | erot = 0.348119126036606 | epot = -15.3806909554677 | etot = -14.624903742376 +892000 ekin = 0.427761236103282 | erot = 0.343372786941987 | epot = -15.3960377655415 | etot = -14.6249037424963 +893000 ekin = 0.444977236019449 | erot = 0.33888352569265 | epot = -15.4087645042971 | etot = -14.624903742585 +894000 ekin = 0.458112158680458 | erot = 0.334441343917185 | epot = -15.4174572452192 | etot = -14.6249037426215 +895000 ekin = 0.466648008331883 | erot = 0.329956933565113 | epot = -15.4215086844963 | etot = -14.6249037425993 +896000 ekin = 0.470850232519732 | erot = 0.325472374552551 | epot = -15.4212263495988 | etot = -14.6249037425265 +897000 ekin = 0.471664510488006 | erot = 0.321137893833118 | epot = -15.4177061467451 | etot = -14.624903742424 +898000 ekin = 0.470447771985807 | erot = 0.317161282107798 | epot = -15.4125127964124 | etot = -14.6249037423188 +899000 ekin = 0.468609320535655 | erot = 0.313743247831532 | epot = -15.407256310605 | etot = -14.6249037422378 +900000 ekin = 0.467255363896805 | erot = 0.311015004595507 | epot = -15.403174110693 | etot = -14.6249037422007 +901000 ekin = 0.466923299456955 | erot = 0.308993431077898 | epot = -15.4008204727509 | etot = -14.624903742216 +902000 ekin = 0.467466399705958 | erot = 0.307564919774008 | epot = -15.3999350617591 | etot = -14.6249037422791 +903000 ekin = 0.468112799245358 | erot = 0.306502589385531 | epot = -15.3995191310034 | etot = -14.6249037423725 +904000 ekin = 0.467682260080958 | erot = 0.305513914729679 | epot = -15.398099917282 | etot = -14.6249037424714 +905000 ekin = 0.464906903208091 | erot = 0.304308207539486 | epot = -15.3941188532968 | etot = -14.6249037425492 +906000 ekin = 0.458775313350218 | erot = 0.302667437698602 | epot = -15.386346493633 | etot = -14.6249037425842 +907000 ekin = 0.448811106797068 | erot = 0.300501710925682 | epot = -15.3742165602888 | etot = -14.624903742566 +908000 ekin = 0.435212888278286 | erot = 0.297873922704326 | epot = -15.3579905534802 | etot = -14.6249037424976 +909000 ekin = 0.418821166578994 | erot = 0.294986492955548 | epot = -15.338711401929 | etot = -14.6249037423944 +910000 ekin = 0.400928155652122 | erot = 0.292134043124749 | epot = -15.3179659410565 | etot = -14.6249037422796 +911000 ekin = 0.382990731318649 | erot = 0.289635345607696 | epot = -15.2975298191034 | etot = -14.6249037421771 +912000 ekin = 0.366329155569864 | erot = 0.28776245704618 | epot = -15.2789953547216 | etot = -14.6249037421055 +913000 ekin = 0.351888443631227 | erot = 0.286683662572629 | epot = -15.2634758482788 | etot = -14.624903742075 +914000 ekin = 0.340111462795541 | erot = 0.286431278414487 | epot = -15.2514464832954 | etot = -14.6249037420854 +915000 ekin = 0.330936398540049 | erot = 0.286898247267082 | epot = -15.2427383879356 | etot = -14.6249037421284 +916000 ekin = 0.323899271601486 | erot = 0.287861143478391 | epot = -15.2366641572706 | etot = -14.6249037421907 +917000 ekin = 0.318302399047232 | erot = 0.289022784865087 | epot = -15.2322289261691 | etot = -14.6249037422568 +918000 ekin = 0.313403328231463 | erot = 0.290065205370856 | epot = -15.2283722759152 | etot = -14.6249037423129 +919000 ekin = 0.308582994046901 | erot = 0.290702987753991 | epot = -15.2241897241499 | etot = -14.624903742349 +920000 ekin = 0.303462620954368 | erot = 0.290727692025052 | epot = -15.2190940553399 | etot = -14.6249037423605 +921000 ekin = 0.297952758522196 | erot = 0.290036267627498 | epot = -15.2128927684978 | etot = -14.6249037423481 +922000 ekin = 0.29223232916649 | erot = 0.28863969692327 | epot = -15.2057757684075 | etot = -14.6249037423178 +923000 ekin = 0.286668877937277 | erot = 0.286652137103424 | epot = -15.1982247573193 | etot = -14.6249037422786 +924000 ekin = 0.28170186865761 | erot = 0.28426466875578 | epot = -15.1908702796539 | etot = -14.6249037422405 +925000 ekin = 0.277717553237222 | erot = 0.281710557645316 | epot = -15.1843318530947 | etot = -14.6249037422121 +926000 ekin = 0.274945509178671 | erot = 0.279230091666927 | epot = -15.1790793430443 | etot = -14.6249037421988 +927000 ekin = 0.273402631519431 | erot = 0.277042382113437 | epot = -15.1753487558338 | etot = -14.624903742201 +928000 ekin = 0.272900230271358 | erot = 0.275329232545622 | epot = -15.1731332050314 | etot = -14.6249037422144 +929000 ekin = 0.273115271901108 | erot = 0.274232799537457 | epot = -15.1722518136694 | etot = -14.6249037422308 +930000 ekin = 0.273710515356084 | erot = 0.273865029644295 | epot = -15.1724792872405 | etot = -14.6249037422402 +931000 ekin = 0.274474107140427 | erot = 0.274323617229163 | epot = -15.1737014666035 | etot = -14.6249037422339 +932000 ekin = 0.275440857683932 | erot = 0.275707340217243 | epot = -15.1760519401082 | etot = -14.624903742207 +933000 ekin = 0.276957575782685 | erot = 0.278123705988738 | epot = -15.1799850239326 | etot = -14.6249037421612 +934000 ekin = 0.279664435384645 | erot = 0.281683992543778 | epot = -15.186252170033 | etot = -14.6249037421046 +935000 ekin = 0.284382433297568 | erot = 0.286484503522986 | epot = -15.1957706788719 | etot = -14.6249037420513 +936000 ekin = 0.291920557580458 | erot = 0.292577187598382 | epot = -15.2094014871973 | etot = -14.6249037420184 +937000 ekin = 0.302840159170039 | erot = 0.299936553990847 | epot = -15.2276804551831 | etot = -14.6249037420222 +938000 ekin = 0.317231541763436 | erot = 0.308432066638964 | epot = -15.2505673504756 | etot = -14.6249037420732 +939000 ekin = 0.334562734704465 | erot = 0.317815317270747 | epot = -15.277281794148 | etot = -14.6249037421728 +940000 ekin = 0.35364952180483 | erot = 0.327729086105148 | epot = -15.3062823502215 | etot = -14.6249037423115 +941000 ekin = 0.372770367646405 | erot = 0.337741122003473 | epot = -15.3354152321199 | etot = -14.62490374247 +942000 ekin = 0.389915662531244 | erot = 0.34739974979893 | epot = -15.3622191549524 | etot = -14.6249037426222 +943000 ekin = 0.403126345738701 | erot = 0.356302369933728 | epot = -15.3843324584131 | etot = -14.6249037427407 +944000 ekin = 0.410851754405684 | erot = 0.364163156178504 | epot = -15.3999186533874 | etot = -14.6249037428032 +945000 ekin = 0.41224792095984 | erot = 0.370864511414023 | epot = -15.4080161751712 | etot = -14.6249037427973 +946000 ekin = 0.407348747779498 | erot = 0.376479254456982 | epot = -15.4087317449601 | etot = -14.6249037427236 +947000 ekin = 0.397071124216324 | erot = 0.381256899558077 | epot = -15.4032317663699 | etot = -14.6249037425955 +948000 ekin = 0.38305345572573 | erot = 0.385576026490354 | epot = -15.3935332246524 | etot = -14.6249037424363 +949000 ekin = 0.367364810069699 | erot = 0.389872987608877 | epot = -15.3821415399525 | etot = -14.624903742274 +950000 ekin = 0.352149150210297 | erot = 0.394562514442363 | epot = -15.3716154067876 | etot = -14.6249037421349 +951000 ekin = 0.339280178142264 | erot = 0.399966938640697 | epot = -15.364150858822 | etot = -14.6249037420391 +952000 ekin = 0.330096120378427 | erot = 0.406268489131276 | epot = -15.3612683515059 | etot = -14.6249037419962 +953000 ekin = 0.32526183166892 | erot = 0.413492937870355 | epot = -15.3636585115441 | etot = -14.6249037420048 +954000 ekin = 0.324774911928697 | erot = 0.421526046052984 | epot = -15.3712047000353 | etot = -14.6249037420537 +955000 ekin = 0.328098170458837 | erot = 0.430156858160225 | epot = -15.3831587707443 | etot = -14.6249037421253 +956000 ekin = 0.334370903123397 | erot = 0.439135698167057 | epot = -15.3984103434923 | etot = -14.6249037422019 +957000 ekin = 0.342633913360124 | erot = 0.44823123979963 | epot = -15.4157688954295 | etot = -14.6249037422697 +958000 ekin = 0.352004139469675 | erot = 0.457271615168161 | epot = -15.4341794969606 | etot = -14.6249037423228 +959000 ekin = 0.361755395785515 | erot = 0.466159587644429 | epot = -15.4528187257936 | etot = -14.6249037423637 +960000 ekin = 0.37129634840351 | erot = 0.474860087933521 | epot = -15.4710601787381 | etot = -14.624903742401 +961000 ekin = 0.380073790913227 | erot = 0.483367158176183 | epot = -15.4883446915346 | etot = -14.6249037424452 +962000 ekin = 0.387455548951145 | erot = 0.491663490522134 | epot = -15.5040227819764 | etot = -14.6249037425031 +963000 ekin = 0.392654097313064 | erot = 0.499687295633833 | epot = -15.5172451355218 | etot = -14.6249037425749 +964000 ekin = 0.394737939560465 | erot = 0.507318071997362 | epot = -15.52695975421 | etot = -14.6249037426522 +965000 ekin = 0.392748486468401 | erot = 0.514386334668901 | epot = -15.5320385638565 | etot = -14.6249037427192 +966000 ekin = 0.385905473254046 | erot = 0.520705106529118 | epot = -15.5315143225403 | etot = -14.6249037427571 +967000 ekin = 0.373852021646475 | erot = 0.526114369236053 | epot = -15.5248701336312 | etot = -14.6249037427486 +968000 ekin = 0.356869417136842 | erot = 0.530525868586128 | epot = -15.5122990284073 | etot = -14.6249037426844 +969000 ekin = 0.335986889835165 | erot = 0.533955228285004 | epot = -15.4948458606873 | etot = -14.6249037425671 +970000 ekin = 0.312927788673001 | erot = 0.536531428462375 | epot = -15.4743629595488 | etot = -14.6249037424134 +971000 ekin = 0.289872105907279 | erot = 0.538479668129898 | epot = -15.4532555162884 | etot = -14.6249037422512 +972000 ekin = 0.269070232406882 | erot = 0.5400808983618 | epot = -15.4340548728819 | etot = -14.6249037421133 +973000 ekin = 0.252397022945549 | erot = 0.54161782723096 | epot = -15.4189185922049 | etot = -14.6249037420284 +974000 ekin = 0.240964852822479 | erot = 0.543321042151966 | epot = -15.4091896369876 | etot = -14.6249037420132 +975000 ekin = 0.23490216482404 | erot = 0.545328986458525 | epot = -15.4051348933507 | etot = -14.6249037420682 +976000 ekin = 0.233353466621782 | erot = 0.547671994179659 | epot = -15.4059292029795 | etot = -14.6249037421781 +977000 ekin = 0.234692201089083 | erot = 0.550284513866881 | epot = -15.4098804572724 | etot = -14.6249037423164 +978000 ekin = 0.236887903180263 | erot = 0.553043053342472 | epot = -15.4148346989741 | etot = -14.6249037424514 +979000 ekin = 0.237945797131594 | erot = 0.555821040963433 | epot = -15.4186705806471 | etot = -14.6249037425521 +980000 ekin = 0.236334546963168 | erot = 0.558547250125055 | epot = -15.4197855396823 | etot = -14.6249037425941 +981000 ekin = 0.231322843924042 | erot = 0.561252158432646 | epot = -15.4174787449221 | etot = -14.6249037425654 +982000 ekin = 0.223154169544533 | erot = 0.564087592074629 | epot = -15.4121455040889 | etot = -14.6249037424697 +983000 ekin = 0.213008719539339 | erot = 0.567310103886669 | epot = -15.4052225657532 | etot = -14.6249037423272 +984000 ekin = 0.202740628548441 | erot = 0.571227590062575 | epot = -15.3988719607827 | etot = -14.6249037421716 +985000 ekin = 0.194435665154694 | erot = 0.576119771487871 | epot = -15.3954591786846 | etot = -14.624903742042 +986000 ekin = 0.189894304519126 | erot = 0.58215285815263 | epot = -15.3969509046435 | etot = -14.6249037419717 +987000 ekin = 0.190182835424942 | erot = 0.589313613953793 | epot = -15.4044001913571 | etot = -14.6249037419783 +988000 ekin = 0.195390213187374 | erot = 0.597385005524008 | epot = -15.4176789607685 | etot = -14.6249037420571 +989000 ekin = 0.204671362362343 | erot = 0.605974905403727 | epot = -15.4355500099486 | etot = -14.6249037421825 +990000 ekin = 0.216563394578633 | erot = 0.614593273597528 | epot = -15.4560604104923 | etot = -14.6249037423162 +991000 ekin = 0.229465191861939 | erot = 0.622757127490605 | epot = -15.477126061773 | etot = -14.6249037424204 +992000 ekin = 0.24211427112869 | erot = 0.630092599916922 | epot = -15.4971106135161 | etot = -14.6249037424704 +993000 ekin = 0.253902581479766 | erot = 0.636403793831493 | epot = -15.5152101177725 | etot = -14.6249037424612 +994000 ekin = 0.264939510335544 | erot = 0.641689105047928 | epot = -15.5315323577914 | etot = -14.6249037424079 +995000 ekin = 0.275864888578878 | erot = 0.646102898208469 | epot = -15.5468715291258 | etot = -14.6249037423384 +996000 ekin = 0.287497820769962 | erot = 0.649877086441122 | epot = -15.562278649495 | etot = -14.6249037422839 +997000 ekin = 0.300450307467282 | erot = 0.653227423573226 | epot = -15.578581473309 | etot = -14.6249037422685 +998000 ekin = 0.314829914377661 | erot = 0.656270894957595 | epot = -15.5960045516386 | etot = -14.6249037423033 +999000 ekin = 0.330110494517446 | erot = 0.658973630822486 | epot = -15.613987867725 | etot = -14.6249037423851 +1000000 ekin = 0.345190458651126 | erot = 0.66113833946702 | epot = -15.6312325406162 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 30.1999 on 4 procs for 1000000 steps with 10 atoms + +Performance: 28609.339 tau/day, 33112.661 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.90762 | 10.291 | 18.476 | 234.3 | 34.08 +Bond | 0.11783 | 0.39332 | 0.61914 | 34.0 | 1.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.8711 | 3.8042 | 4.7159 | 34.0 | 12.60 +Output | 2e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.27052 | 1.1583 | 1.9428 | 63.9 | 3.84 +Other | | 14.55 | | | 48.19 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:30 From e2a7cdc4f75ea7f316bf9b555fa5198afd5eab9b Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 19 Jul 2019 12:20:56 +0100 Subject: [PATCH 36/49] Updated extended documentation --- doc/src/PDF/USER-CGDNA.pdf | Bin 4230705 -> 4230823 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/doc/src/PDF/USER-CGDNA.pdf b/doc/src/PDF/USER-CGDNA.pdf index 7fcf3660156a903ec1ea7ec984ef4f8b11c73bbe..2577875f687a372fd334748c1eabc0e44fba7f6a 100644 GIT binary patch delta 71735 zcmXt;V{G6}8?S5IwrzK7+qSoMyT!k@ZEU?;+qT=SZQJg7&dGU``6X8}nM^VtCNuYa z)#U_%mE{J3B~XBJq$fHE(*mKoa-JK*bzA3JlXTDm;e(K~UR#SLv^pwi6LB)c`S?2U zDAv;?!ysk?;tKwLXMg_;PbwSNXI?QqG_(^LX(-jMIs{F(?lQKApX;(67jDZ_9CU|H*4a^I1Qu$qr8m(WvYGJC7uY)8ZIRY$ z;~~WBM-v(;J|3;@GC=+8d&6Z|DVRlB8C!OWWF`T7F>M|5I*t$`I_|d~3eG9cVRlZM zteIP9WdEd6asm#@yGWYsam$las<503GCkCD2HVcVZWg`NQBubvOL z)WfaICg1N8+wK(;yVCu`)_0p$*%&Rwjz5A+nj<}q6VB^GMS$E&25*WhmncA zP}86&;q8RcAIza2qOC^7yU}?-##RMDJZ{6OXa*j&+~; 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zmyujP6PNXgKwd*aG%`3tL^(J`F*iXnH%3M`Lq#$|I72~1Loh-xI6^``AUr}eGB`s- zIXFczH$gHtMn*S7MKVG-LqSACFhVdmLPD38ia9uf(eNaCK}Ti)QHB$H=_#hFZ#0S^> z6BDs7`e-x_1VM^Rz2C>nFWYRB;f(^`E#DV1dokqn3n2@= z4#?jOIrUe_67;nqQjCcELc21? zP?~}7&MNUR#b@E;0}YRp6J!p4v_aSAiE5^2z_V%vgeS@hiTWI##+`RGMaPuK&&mi- zqw%;{If=thKcjgS@CQCos)RqOVpc6-dK5K<*lAH5FQ-cNLXcSf`2uvN~(0!p(i>O5 zs$M8|gnzt#^bC`pK`UuNs_0!!VbQG(z3U%q$cJd`y|MSk-Wz*wTL~*~+X#zpEV{Ai z#-baGZY;WW5q8|V2@jb0gjF_wR@qo(W0j3nHdfi#dkc^*F4A6dNLT7@W_?I!hn03A zJ$*^3AL*r&N&`q=_LX)ceNA<=L1bd9N<+x(xI1qcnPcxLjUe;9&c5wI=B+DAqsUxJ zDeXn(>WtDpWV7EYjUhYJt&~Uh*>g(c$i9DCX+MI(W~BoNI@*;c5cEGap)`r$#NCEX zA$YDt=^%m+PbnQju=cysVdVN-l%|n;=@q@#HjrB6UVJqy*WwxXKkdZ`FqeIfKp+Y= MFfs}yB}Gq03fh2P5&!@I From 57fd9723a5720a62e2a4fcb81413712a8bb693ef Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 19 Jul 2019 12:30:01 +0100 Subject: [PATCH 37/49] Added comment on new duplex3 --- examples/USER/cgdna/README | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index 7b05418661..e97910d2e1 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -22,6 +22,14 @@ A - C - G - T - A - C - G - T | | | | | | | | T - G - C - A T - G - C - A +/examples/duplex3: +This is basically the duplex1 run with both nucleotide mass and moment +of inertia set to the values of the standalone implementation of oxDNA, +which are M=I=1. To achieve this, the masses were set directly, whereas +the diameter of the ellipsoid in the data file was changed to 3.16227766. +This allows direct comparision of e.g. trajectory data or energies on a +per-timestep basis until numerical noise leads eventually to deviations. + /util: This directory contains a simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA From 0ee0ea109caae1c8416c579b8db88f80fc4dbd02 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 19 Jul 2019 12:43:37 +0100 Subject: [PATCH 38/49] Removed references to pair_oxdna2_stk --- src/USER-CGDNA/Install.sh | 2 -- src/USER-CGDNA/README | 2 +- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/src/USER-CGDNA/Install.sh b/src/USER-CGDNA/Install.sh index a0721d5bde..fa62b0daf2 100755 --- a/src/USER-CGDNA/Install.sh +++ b/src/USER-CGDNA/Install.sh @@ -48,9 +48,7 @@ action pair_oxdna2_excv.h atom_vec_ellipsoid.h action pair_oxdna_hbond.cpp atom_vec_ellipsoid.h action pair_oxdna_hbond.h atom_vec_ellipsoid.h action pair_oxdna_stk.cpp atom_vec_ellipsoid.h -action pair_oxdna2_stk.cpp atom_vec_ellipsoid.h action pair_oxdna_stk.h atom_vec_ellipsoid.h -action pair_oxdna2_stk.h atom_vec_ellipsoid.h action pair_oxdna_xstk.cpp atom_vec_ellipsoid.h action pair_oxdna_xstk.h atom_vec_ellipsoid.h action pair_oxdna2_dh.cpp atom_vec_ellipsoid.h diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README index 8e3f16372c..48d6178d13 100644 --- a/src/USER-CGDNA/README +++ b/src/USER-CGDNA/README @@ -73,7 +73,7 @@ pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides -pair_oxdna2_excv.cpp, pair_oxdna2_stk.cpp, pair_oxdna2_coaxstk.cpp: +pair_oxdna2_excv.cpp, pair_oxdna2_coaxstk.cpp: corresponding pair styles in oxDNA2 (see [3]) pair_oxdna2_dh.cpp: Debye-Hueckel electrostatic interaction between backbone From c2643a519e1b81bed24cd862c7589bfe706974c8 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 19 Jul 2019 13:29:39 +0100 Subject: [PATCH 39/49] Clarified explanation of new example3 --- examples/USER/cgdna/README | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index e97910d2e1..8a9dc44359 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -23,12 +23,15 @@ A - C - G - T - A - C - G - T T - G - C - A T - G - C - A /examples/duplex3: -This is basically the duplex1 run with both nucleotide mass and moment -of inertia set to the values of the standalone implementation of oxDNA, -which are M=I=1. To achieve this, the masses were set directly, whereas -the diameter of the ellipsoid in the data file was changed to 3.16227766. -This allows direct comparision of e.g. trajectory data or energies on a -per-timestep basis until numerical noise leads eventually to deviations. +This is basically the duplex1 run with sequence-dependent stacking +and hydrogen-bonding strengths enabled and both nucleotide mass and +moment of inertia set to the value of the standalone implementation +of oxDNA (M = I = 1). To achieve this, the masses can be set directly +in the input and data file, whereas the moment of inertia is set via +the diameter of the ellipsoid in the data file and has a value of 3.16227766. +The change of mass and moment of inertia allows direct comparision of +e.g. trajectory data, energies or time-dependent observables on a per-timestep +basis until numerical noise causes deviations at later simulation times. /util: This directory contains a simple python setup tool which creates From babbdaff2c37c5d6e7fdcaa0b1b05c2cf67c55ac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Jul 2019 08:31:04 -0400 Subject: [PATCH 40/49] step version string for next patch release --- doc/lammps.1 | 2 +- doc/src/Manual.txt | 4 ++-- src/version.h | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 7ba31bfd06..4685ad22a3 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "18 June 2019" "2019-06-18" +.TH LAMMPS "19 July 2019" "2019-07-19" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index ba6ab8aac7..80d72aac57 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -18 Jun 2019 version :c,h2 +19 Jul 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/src/version.h b/src/version.h index c2f6fcaf92..8a8cbec57e 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "18 Jun 2019" +#define LAMMPS_VERSION "19 Jul 2019" From 4c328bf846a2f0543f06e2bae0c7ec62411d5b4d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Jul 2019 10:39:06 -0400 Subject: [PATCH 41/49] add metachars '\i' and '\f' to regexp for interger and floating point number chars --- src/utils.cpp | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/src/utils.cpp b/src/utils.cpp index bbda22f24c..a27a53e600 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -39,6 +39,10 @@ * '\W' Non-alphanumeric * '\d' Digits, [0-9] * '\D' Non-digits + * '\i' Integer chars, [0-9], '+' and '-' + * '\I' Non-integers + * '\f' Floating point number chars, [0-9], '.', 'e', 'E', '+' and '-' + * '\F' Non-floats * * *NOT* supported: * '[^abc]' Inverted class @@ -307,6 +311,7 @@ extern "C" { enum { UNUSED, DOT, BEGIN, END, QUESTIONMARK, STAR, PLUS, CHAR, CHAR_CLASS, INV_CHAR_CLASS, DIGIT, NOT_DIGIT, + INTEGER, NOT_INTEGER, FLOAT, NOT_FLOAT, ALPHA, NOT_ALPHA, WHITESPACE, NOT_WHITESPACE /*, BRANCH */ }; typedef struct regex_t { @@ -324,6 +329,8 @@ extern "C" { static int matchplus(regex_t p, regex_t *pattern, const char *text); static int matchone(regex_t p, char c); static int matchdigit(char c); + static int matchint(char c); + static int matchfloat(char c); static int matchalpha(char c); static int matchwhitespace(char c); static int matchmetachar(char c, const char *str); @@ -395,6 +402,10 @@ extern "C" { /* Meta-character: */ case 'd': { re_compiled[j].type = DIGIT; } break; case 'D': { re_compiled[j].type = NOT_DIGIT; } break; + case 'i': { re_compiled[j].type = INTEGER; } break; + case 'I': { re_compiled[j].type = NOT_INTEGER; } break; + case 'f': { re_compiled[j].type = FLOAT; } break; + case 'F': { re_compiled[j].type = NOT_FLOAT; } break; case 'w': { re_compiled[j].type = ALPHA; } break; case 'W': { re_compiled[j].type = NOT_ALPHA; } break; case 's': { re_compiled[j].type = WHITESPACE; } break; @@ -467,6 +478,16 @@ extern "C" { return ((c >= '0') && (c <= '9')); } + static int matchint(char c) + { + return (matchdigit(c) || (c == '-') || (c == '+')); + } + + static int matchfloat(char c) + { + return (matchint(c) || (c == '.') || (c == 'e') || (c == 'E')); + } + static int matchalpha(char c) { return ((c >= 'a') && (c <= 'z')) || ((c >= 'A') && (c <= 'Z')); @@ -502,6 +523,10 @@ extern "C" { switch (str[0]) { case 'd': return matchdigit(c); case 'D': return !matchdigit(c); + case 'i': return matchint(c); + case 'I': return !matchint(c); + case 'f': return matchfloat(c); + case 'F': return !matchfloat(c); case 'w': return matchalphanum(c); case 'W': return !matchalphanum(c); case 's': return matchwhitespace(c); @@ -544,6 +569,10 @@ extern "C" { case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.ccl); case DIGIT: return matchdigit(c); case NOT_DIGIT: return !matchdigit(c); + case INTEGER: return matchint(c); + case NOT_INTEGER: return !matchint(c); + case FLOAT: return matchfloat(c); + case NOT_FLOAT: return !matchfloat(c); case ALPHA: return matchalphanum(c); case NOT_ALPHA: return !matchalphanum(c); case WHITESPACE: return matchwhitespace(c); From 4f7c95d87e77f880415405910f3e06c4b70b1ca6 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 19 Jul 2019 17:13:38 +0200 Subject: [PATCH 42/49] Update compute.txt Addition of a few one-liners --- doc/src/compute.txt | 89 ++++++++++++++++++++++----------------------- 1 file changed, 43 insertions(+), 46 deletions(-) diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 87dbee57d6..53ed373aa5 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -171,42 +171,40 @@ The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. -"ackland/atom"_compute_ackland_atom.html - +"ackland/atom"_compute_ackland_atom.html - determines the local lattice structure based on the Ackland formulation "adf"_compute_adf.html - angular distribution function of triples of atoms "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom -"angle"_compute_angle.html - -"angle/local"_compute_angle_local.html - -"angle/local"_compute_bond_local.html - theta and energy of each angle +"angle"_compute_angle.html - energy of each angle sub-style +"angle/local"_compute_angle_local.html - theta and energy of each angle "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk -"basal/atom"_compute_basal_atom.html - +"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed “c” lattice vector of each atom "body/local"_compute_body_local.html - attributes of body sub-particles -"bond"_compute_bond.html - values computed by a bond style +"bond"_compute_bond.html - energy of each bond sub-style "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom "chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom -"cnp/atom"_compute_cnp_atom.html - +"cnp/atom"_compute_cnp_atom.html - common neighborhood parameter (CNP) for each atom "com"_compute_com.html - center-of-mass of group of atoms "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk "contact/atom"_compute_contact_atom.html - contact count for each spherical particle "coord/atom"_compute_coord_atom.html - coordination number for each atom "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom -"dihedral"_compute_dihedral.html - +"dihedral"_compute_dihedral.html - energy of each dihedral sub-style "dihedral/local"_compute_dihedral_local.html - angle of each dihedral "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom -"dipole/chunk"_compute_dipole_chunk.html - +"dipole/chunk"_compute_dipole_chunk.html - dipole vector and total dipole for each chunk "displace/atom"_compute_displace_atom.html - displacement of each atom "dpd"_compute_dpd.html - "dpd/atom"_compute_dpd_atom.html - -"edpd/temp/atom"_compute_edpd_temp_atom.html - -"entropy/atom"_compute_entropy_atom.html - +"edpd/temp/atom"_compute_edpd_temp_atom.html - per-atom temperature for each eDPD particle in a group +"entropy/atom"_compute_entropy_atom.html - pair entropy fingerprint of each atom "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles -"erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle -"erotate/sphere/atom"_compute_erotate_sphere_atom.html - +"erotate/sphere/atom"_compute_erotate_sphere_atom.html - rotational energy for each spherical particle "event/displace"_compute_event_displace.html - detect event on atom displacement "fep"_compute_fep.html - "force/tally"_compute_tally.html - @@ -218,17 +216,17 @@ compute"_Commands_compute.html doc page are followed by one or more of "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms "heat/flux/tally"_compute_tally.html - "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6 -"improper"_compute_improper.html - +"improper"_compute_improper.html - energy of each improper sub-style "improper/local"_compute_improper_local.html - angle of each improper "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom -"ke/atom/eff"_compute_ke_atom_eff.html - -"ke/eff"_compute_ke_eff.html - +"ke/atom/eff"_compute_ke_atom_eff.html - per-atom translational and radial kinetic energy in the electron force field model +"ke/eff"_compute_ke_eff.html - kinetic energy of a group of nuclei and electrons in the electron force field model "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies -"meso/e/atom"_compute_meso_e_atom.html - -"meso/rho/atom"_compute_meso_rho_atom.html - -"meso/t/atom"_compute_meso_t_atom.html - +"meso/e/atom"_compute_meso_e_atom.html - per-atom internal energy of Smooth-Particle Hydrodynamics atoms +"meso/rho/atom"_compute_meso_rho_atom.html - per-atom mesoscopic density of Smooth-Particle Hydrodynamics atoms +"meso/t/atom"_compute_meso_t_atom.html - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -242,73 +240,72 @@ compute"_Commands_compute.html doc page are followed by one or more of "pe/tally"_compute_tally.html - "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor -"pressure/cylinder"_compute_pressure_cylinder.html - -"pressure/uef"_compute_pressure_uef.html - +"pressure/cylinder"_compute_pressure_cylinder.html - pressure tensor in cylindrical coordinates +"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays "property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays -"ptm/atom"_compute_ptm_atom.html - +"ptm/atom"_compute_ptm_atom.html - determines the local lattice structure based on the Polyhedral Template Matching method "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value "reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes -"saed"_compute_saed.html - +"saed"_compute_saed.html - electron diffraction intensity on a mesh of reciprocal lattice nodes "slice"_compute_slice.html - extract values from global vector or array "smd/contact/radius"_compute_smd_contact_radius.html - -"smd/damage"_compute_smd_damage.html - +"smd/damage"_compute_smd_damage.html - damage status of SPH particles in Smooth Mach Dynamics "smd/hourglass/error"_compute_smd_hourglass_error.html - -"smd/internal/energy"_compute_smd_internal_energy.html - -"smd/plastic/strain"_compute_smd_plastic_strain.html - -"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - -"smd/rho"_compute_smd_rho.html - -"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - -"smd/tlsph/dt"_compute_smd_tlsph_dt.html - +"smd/internal/energy"_compute_smd_internal_energy.html - per-particle enthalpy in Smooth Mach Dynamics +"smd/plastic/strain"_compute_smd_plastic_strain.html - equivalent plastic strain per particle in Smooth Mach Dynamics +"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - time rate of the equivalent plastic strain in Smooth Mach Dynamics +"smd/rho"_compute_smd_rho.html - per-particle mass density in Smooth Mach Dynamics +"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - deformation gradient in Smooth Mach Dynamics +"smd/tlsph/dt"_compute_smd_tlsph_dt.html - CFL-stable time increment per particle in Smooth Mach Dynamics "smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html - "smd/tlsph/shape"_compute_smd_tlsph_shape.html - "smd/tlsph/strain"_compute_smd_tlsph_strain.html - "smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html - -"smd/tlsph/stress"_compute_smd_tlsph_stress.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - +"smd/tlsph/stress"_compute_smd_tlsph_stress.html - per-particle Cauchy stress tensor for SPH particles "smd/triangle/vertices"_compute_smd_triangle_vertices.html - "smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html - "smd/ulsph/strain"_compute_smd_ulsph_strain.html - "smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html - -"smd/ulsph/stress"_compute_smd_ulsph_stress.html - -"smd/vol"_compute_smd_vol.html - +"smd/ulsph/stress"_compute_smd_ulsph_stress.html - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics +"smd/vol"_compute_smd_vol.html - per-particle volumes and their sum in Smooth Mach Dynamics "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom -"spin"_compute_spin.html - +"spin"_compute_spin.html - magnetic quantities for a system of atoms having spins "stress/atom"_compute_stress_atom.html - stress tensor for each atom -"stress/mop"_compute_stress_mop.html - -"stress/mop/profile"_compute_stress_mop.html - +"stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes +"stress/mop/profile"_compute_stress_mop.html - profile of the normal components of the local stress tensor using the method of planes "stress/tally"_compute_tally.html - -"tdpd/cc/atom"_compute_tdpd_cc_atom.html - +"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle "temp"_compute_temp.html - temperature of group of atoms "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles "temp/body"_compute_temp_body.html - temperature of body particles "temp/chunk"_compute_temp_chunk.html - temperature of each chunk "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity -"temp/cs"_compute_temp_cs.html - +"temp/cs"_compute_temp_cs.html - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity -"temp/deform/eff"_compute_temp_deform_eff.html - -"temp/drude"_compute_temp_drude.html - -"temp/eff"_compute_temp_eff.html - +"temp/deform/eff"_compute_temp_deform_eff.html - temperature excluding box deformation velocity in the electron force field model +"temp/drude"_compute_temp_drude.html - temperature of Core-Drude pairs +"temp/eff"_compute_temp_eff.html - temperature of a group of nuclei and electrons in the electron force field model "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component "temp/region"_compute_temp_region.html - temperature of a region of atoms -"temp/region/eff"_compute_temp_region_eff.html - -"temp/rotate"_compute_temp_rotate.html - +"temp/region/eff"_compute_temp_region_eff.html - temperature of a region of nuclei and electrons in the electron force field model +"temp/rotate"_compute_temp_rotate.html - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles -"temp/uef"_compute_temp_uef.html - +"temp/uef"_compute_temp_uef.html - kinetic energy tensor in the reference frame of an applied flow field "ti"_compute_ti.html - thermodynamic integration free energy values "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom -"xrd"_compute_xrd.html - :ul +"xrd"_compute_xrd.html - x-ray diffraction intensity on a mesh of reciprocal lattice nodes :ul [Restrictions:] none From 8526e7a4cdb16bb29e00e049e62de472eb9ee6de Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Jul 2019 11:14:39 -0400 Subject: [PATCH 43/49] checking return value of ?scanf() calls to detect problems parsing files --- doc/src/Errors_messages.txt | 5 +++++ src/REPLICA/neb.cpp | 23 ++++++++++++--------- src/USER-REAXC/fix_qeq_reax.cpp | 8 +++++--- src/atom.cpp | 36 ++++++++++++++++++++------------- src/atom.h | 5 +++++ src/reader_native.cpp | 32 ++++++++++++++++++++--------- src/reader_xyz.cpp | 6 ++++-- 7 files changed, 77 insertions(+), 38 deletions(-) diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt index 1d635ed841..c55d3743ab 100644 --- a/doc/src/Errors_messages.txt +++ b/doc/src/Errors_messages.txt @@ -5890,6 +5890,11 @@ The element names in the ADP file do not match those requested. :dd The element names in the EAM file do not match those requested. :dd +{Incorrect format of ... section in data file} :dt + +Number or type of values per line in the given section of the data file +is not consistent with the requirements for this section. :dd + {Incorrect format in COMB potential file} :dt Incorrect number of words per line in the potential file. :dd diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp index 6b68c52dbb..4061ec6541 100644 --- a/src/REPLICA/neb.cpp +++ b/src/REPLICA/neb.cpp @@ -397,28 +397,33 @@ void NEB::readfile(char *file, int flag) open(file); while (1) { eof = fgets(line,MAXLINE,fp); - if (eof == NULL) error->one(FLERR,"Unexpected end of neb file"); + if (eof == NULL) error->one(FLERR,"Unexpected end of NEB file"); start = &line[strspn(line," \t\n\v\f\r")]; if (*start != '\0' && *start != '#') break; } - sscanf(line,"%d",&nlines); + int rv = sscanf(line,"%d",&nlines); + if (rv != 1) nlines = -1; } MPI_Bcast(&nlines,1,MPI_INT,0,uworld); - + if (nlines < 0) + error->universe_all(FLERR,"Incorrectly formatted NEB file"); } else { if (me == 0) { if (ireplica) { open(file); while (1) { eof = fgets(line,MAXLINE,fp); - if (eof == NULL) error->one(FLERR,"Unexpected end of neb file"); + if (eof == NULL) error->one(FLERR,"Unexpected end of NEB file"); start = &line[strspn(line," \t\n\v\f\r")]; if (*start != '\0' && *start != '#') break; } - sscanf(line,"%d",&nlines); + int rv = sscanf(line,"%d",&nlines); + if (rv != 1) nlines = -1; } else nlines = 0; } MPI_Bcast(&nlines,1,MPI_INT,0,world); + if (nlines < 0) + error->all(FLERR,"Incorrectly formatted NEB file"); } char *buffer = new char[CHUNK*MAXLINE]; @@ -442,7 +447,7 @@ void NEB::readfile(char *file, int flag) eofflag = comm->read_lines_from_file_universe(fp,nchunk,MAXLINE,buffer); else eofflag = comm->read_lines_from_file(fp,nchunk,MAXLINE,buffer); - if (eofflag) error->all(FLERR,"Unexpected end of neb file"); + if (eofflag) error->all(FLERR,"Unexpected end of NEB file"); buf = buffer; next = strchr(buf,'\n'); @@ -451,7 +456,7 @@ void NEB::readfile(char *file, int flag) *next = '\n'; if (nwords != ATTRIBUTE_PERLINE) - error->all(FLERR,"Incorrect atom format in neb file"); + error->all(FLERR,"Incorrect atom format in NEB file"); // loop over lines of atom coords // tokenize the line into values @@ -509,12 +514,12 @@ void NEB::readfile(char *file, int flag) int ntotal; MPI_Allreduce(&ncount,&ntotal,1,MPI_INT,MPI_SUM,uworld); if (ntotal != nreplica*nlines) - error->universe_all(FLERR,"Invalid atom IDs in neb file"); + error->universe_all(FLERR,"Invalid atom IDs in NEB file"); } else { int ntotal; MPI_Allreduce(&ncount,&ntotal,1,MPI_INT,MPI_SUM,world); if (ntotal != nlines) - error->all(FLERR,"Invalid atom IDs in neb file"); + error->all(FLERR,"Invalid atom IDs in NEB file"); } // clean up diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp index faa0632608..6c0da278c2 100644 --- a/src/USER-REAXC/fix_qeq_reax.cpp +++ b/src/USER-REAXC/fix_qeq_reax.cpp @@ -200,7 +200,7 @@ void FixQEqReax::pertype_parameters(char *arg) return; } - int i,itype,ntypes; + int i,itype,ntypes,rv; double v1,v2,v3; FILE *pf; @@ -216,9 +216,11 @@ void FixQEqReax::pertype_parameters(char *arg) error->one(FLERR,"Fix qeq/reax parameter file could not be found"); for (i = 1; i <= ntypes && !feof(pf); i++) { - fscanf(pf,"%d %lg %lg %lg",&itype,&v1,&v2,&v3); + rv = fscanf(pf,"%d %lg %lg %lg",&itype,&v1,&v2,&v3); + if (rv != 4) + error->one(FLERR,"Fix qeq/reax: Incorrect format of param file"); if (itype < 1 || itype > ntypes) - error->one(FLERR,"Fix qeq/reax invalid atom type in param file"); + error->one(FLERR,"Fix qeq/reax: invalid atom type in param file"); chi[itype] = v1; eta[itype] = v2; gamma[itype] = v3; diff --git a/src/atom.cpp b/src/atom.cpp index 1f5d5a80c4..e5a982d620 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1071,7 +1071,7 @@ void Atom::data_vels(int n, char *buf, tagint id_offset) void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2; char *next; int newton_bond = force->newton_bond; @@ -1079,8 +1079,10 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2); + rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2); + if (rv != 4) + error->one(FLERR,"Incorrect format of Bonds section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; @@ -1124,7 +1126,7 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset, void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2,atom3; char *next; int newton_bond = force->newton_bond; @@ -1132,8 +1134,10 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2,&atom3); + rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2,&atom3); + if (rv != 5) + error->one(FLERR,"Incorrect format of Angles section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; @@ -1194,7 +1198,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset, void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2,atom3,atom4; char *next; int newton_bond = force->newton_bond; @@ -1202,9 +1206,11 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " - TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + rv = sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT + " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + if (rv != 6) + error->one(FLERR,"Incorrect format of Dihedrals section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; @@ -1283,7 +1289,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset, void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset, int type_offset) { - int m,tmp,itype; + int m,tmp,itype,rv; tagint atom1,atom2,atom3,atom4; char *next; int newton_bond = force->newton_bond; @@ -1291,9 +1297,11 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,"%d %d " - TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, - &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + rv = sscanf(buf,"%d %d " + TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT, + &tmp,&itype,&atom1,&atom2,&atom3,&atom4); + if (rv != 6) + error->one(FLERR,"Incorrect format of Impropers section in data file"); if (id_offset) { atom1 += id_offset; atom2 += id_offset; diff --git a/src/atom.h b/src/atom.h index 5cd9ca819b..81f643c007 100644 --- a/src/atom.h +++ b/src/atom.h @@ -426,6 +426,11 @@ E: Incorrect atom format in data file Number of values per atom line in the data file is not consistent with the atom style. +E: Incorrect format of ... section in data file + +Number or type of values per line in the given section of the data file +is not consistent with the requirements for this section. + E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. diff --git a/src/reader_native.cpp b/src/reader_native.cpp index 7c772ab6b8..60b7ecd764 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -59,8 +59,9 @@ int ReaderNative::read_time(bigint &ntimestep) if (strstr(line,"ITEM: TIMESTEP") != line) error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(1); - sscanf(line,BIGINT_FORMAT,&ntimestep); - + int rv = sscanf(line,BIGINT_FORMAT,&ntimestep); + if (rv != 1) + error->one(FLERR,"Dump file is incorrectly formatted"); return 0; } @@ -73,7 +74,9 @@ void ReaderNative::skip() { read_lines(2); bigint natoms; - sscanf(line,BIGINT_FORMAT,&natoms); + int rv = sscanf(line,BIGINT_FORMAT,&natoms); + if (rv != 1) + error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(5); @@ -110,8 +113,12 @@ bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, int &xflag, int &yflag, int &zflag) { bigint natoms; + int rv; + read_lines(2); - sscanf(line,BIGINT_FORMAT,&natoms); + rv = sscanf(line,BIGINT_FORMAT,&natoms); + if (rv != 1) + error->one(FLERR,"Dump file is incorrectly formatted"); boxinfo = 1; triclinic = 0; @@ -120,14 +127,19 @@ bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, if (line[strlen("ITEM: BOX BOUNDS ")] == 'x') triclinic = 1; read_lines(1); - if (!triclinic) sscanf(line,"%lg %lg",&box[0][0],&box[0][1]); - else sscanf(line,"%lg %lg %lg",&box[0][0],&box[0][1],&box[0][2]); + if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[0][0],&box[0][1]); + else rv = 3 - sscanf(line,"%lg %lg %lg",&box[0][0],&box[0][1],&box[0][2]); + if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted"); + read_lines(1); - if (!triclinic) sscanf(line,"%lg %lg",&box[1][0],&box[1][1]); - else sscanf(line,"%lg %lg %lg",&box[1][0],&box[1][1],&box[1][2]); + if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[1][0],&box[1][1]); + else rv = 3 - sscanf(line,"%lg %lg %lg",&box[1][0],&box[1][1],&box[1][2]); + if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted"); + read_lines(1); - if (!triclinic) sscanf(line,"%lg %lg",&box[2][0],&box[2][1]); - else sscanf(line,"%lg %lg %lg",&box[2][0],&box[2][1],&box[2][2]); + if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[2][0],&box[2][1]); + else rv = 3 - sscanf(line,"%lg %lg %lg",&box[2][0],&box[2][1],&box[2][2]); + if (rv != 0) error->one(FLERR,"Dump file is incorrectly formatted"); read_lines(1); diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 303c25cd7a..040eb9d460 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -170,7 +170,7 @@ bigint ReaderXYZ::read_header(double /*box*/[3][3], int &boxinfo, int &/*triclin void ReaderXYZ::read_atoms(int n, int nfield, double **fields) { - int i,m; + int i,m,rv; char *eof; int mytype; double myx, myy, myz; @@ -180,7 +180,9 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields) if (eof == NULL) error->one(FLERR,"Unexpected end of dump file"); ++nid; - sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz); + rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz); + if (rv != 3) + error->one("Dump file is incorrectly formatted"); // XXX: we could insert an element2type translation here // XXX: for now we flag unrecognized types as type 0, From 1de00aaab0baf227c49bb7e7bc33ab5f559416cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Jul 2019 11:16:41 -0400 Subject: [PATCH 44/49] improve parsing of data file header the header lines are now checked using regular expressions instead of strstr() which allows for stricter checking, but also is more forgiving in terms of extra or different whitespace return value of sscanf() calls is checked and on failure LAMMPS errors out --- src/read_data.cpp | 132 +++++++++++++++++++++++++++++++++------------- 1 file changed, 94 insertions(+), 38 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index e70a526c38..989f989269 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -45,6 +45,7 @@ #include "irregular.h" #include "error.h" #include "memory.h" +#include "utils.h" using namespace LAMMPS_NS; @@ -999,74 +1000,115 @@ void ReadData::header(int firstpass) // customize for new header lines // check for triangles before angles so "triangles" not matched as "angles" int extra_flag_value = 0; + int rv; - if (strstr(line,"atoms")) { - sscanf(line,BIGINT_FORMAT,&natoms); + if (utils::strmatch(line,"^\\s*\\d+\\s+atoms\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&natoms); + if (rv != 1) + error->all(FLERR,"Could not parse 'atoms' line in data file header"); if (addflag == NONE) atom->natoms = natoms; else if (firstpass) atom->natoms += natoms; - } else if (strstr(line,"ellipsoids")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+ellipsoids\\s")) { if (!avec_ellipsoid) error->all(FLERR,"No ellipsoids allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&nellipsoids); + rv = sscanf(line,BIGINT_FORMAT,&nellipsoids); + if (rv != 1) + error->all(FLERR,"Could not parse 'ellipsoids' line in data file header"); if (addflag == NONE) atom->nellipsoids = nellipsoids; else if (firstpass) atom->nellipsoids += nellipsoids; - } else if (strstr(line,"lines")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+lines\\s")) { if (!avec_line) error->all(FLERR,"No lines allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&nlines); + rv = sscanf(line,BIGINT_FORMAT,&nlines); + if (rv != 1) + error->all(FLERR,"Could not parse 'lines' line in data file header"); if (addflag == NONE) atom->nlines = nlines; else if (firstpass) atom->nlines += nlines; - } else if (strstr(line,"triangles")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+triangles\\s")) { if (!avec_tri) error->all(FLERR,"No triangles allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&ntris); + rv = sscanf(line,BIGINT_FORMAT,&ntris); + if (rv != 1) + error->all(FLERR,"Could not parse 'triangles' line in data file header"); if (addflag == NONE) atom->ntris = ntris; else if (firstpass) atom->ntris += ntris; - } else if (strstr(line,"bodies")) { + } else if (utils::strmatch(line,"^\\s*\\d+\\s+bodies\\s")) { if (!avec_body) error->all(FLERR,"No bodies allowed with this atom style"); - sscanf(line,BIGINT_FORMAT,&nbodies); + rv = sscanf(line,BIGINT_FORMAT,&nbodies); + if (rv != 1) + error->all(FLERR,"Could not parse 'bodies' line in data file header"); if (addflag == NONE) atom->nbodies = nbodies; else if (firstpass) atom->nbodies += nbodies; - } else if (strstr(line,"bonds")) { - sscanf(line,BIGINT_FORMAT,&nbonds); + } else if (utils::strmatch(line,"^\\s*\\d+\\s+bonds\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&nbonds); + if (rv != 1) + error->all(FLERR,"Could not parse 'bonds' line in data file header"); if (addflag == NONE) atom->nbonds = nbonds; else if (firstpass) atom->nbonds += nbonds; - } else if (strstr(line,"angles")) { - sscanf(line,BIGINT_FORMAT,&nangles); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+angles\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&nangles); + if (rv != 1) + error->all(FLERR,"Could not parse 'angles' line in data file header"); if (addflag == NONE) atom->nangles = nangles; else if (firstpass) atom->nangles += nangles; - } else if (strstr(line,"dihedrals")) { - sscanf(line,BIGINT_FORMAT,&ndihedrals); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedrals\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&ndihedrals); + if (rv != 1) + error->all(FLERR,"Could not parse 'dihedrals' line in data file header"); if (addflag == NONE) atom->ndihedrals = ndihedrals; else if (firstpass) atom->ndihedrals += ndihedrals; - } else if (strstr(line,"impropers")) { - sscanf(line,BIGINT_FORMAT,&nimpropers); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+impropers\\s")) { + rv = sscanf(line,BIGINT_FORMAT,&nimpropers); + if (rv != 1) + error->all(FLERR,"Could not parse 'impropers' line in data file header"); if (addflag == NONE) atom->nimpropers = nimpropers; else if (firstpass) atom->nimpropers += nimpropers; // Atom class type settings are only set by first data file - } else if (strstr(line,"atom types")) { - sscanf(line,"%d",&ntypes); + } else if (utils::strmatch(line,"^\\s*\\d+\\s+atom\\s+types\\s")) { + rv = sscanf(line,"%d",&ntypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'atom types' line " + "in data file header"); if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types; - } else if (strstr(line,"bond types")) { - sscanf(line,"%d",&nbondtypes); + + } else if (utils::strmatch(line,"\\s*\\d+\\s+bond\\s+types\\s")) { + rv = sscanf(line,"%d",&nbondtypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'bond types' line " + "in data file header"); if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types; - } else if (strstr(line,"angle types")) { - sscanf(line,"%d",&nangletypes); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+angle\\s+types\\s")) { + rv = sscanf(line,"%d",&nangletypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'angle types' line " + "in data file header"); if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types; - } else if (strstr(line,"dihedral types")) { - sscanf(line,"%d",&ndihedraltypes); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedral\\s+types\\s")) { + rv = sscanf(line,"%d",&ndihedraltypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'dihedral types' line " + "in data file header"); if (addflag == NONE) atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types; - } else if (strstr(line,"improper types")) { - sscanf(line,"%d",&nimpropertypes); + + } else if (utils::strmatch(line,"^\\s*\\d+\\s+improper\\s+types\\s")) { + rv = sscanf(line,"%d",&nimpropertypes); + if (rv != 1) + error->all(FLERR,"Could not parse 'improper types' line " + "in data file header"); if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types; @@ -1095,15 +1137,27 @@ void ReadData::header(int firstpass) // local copy of box info // so can treat differently for first vs subsequent data files - } else if (strstr(line,"xlo xhi")) { - sscanf(line,"%lg %lg",&boxlo[0],&boxhi[0]); - } else if (strstr(line,"ylo yhi")) { - sscanf(line,"%lg %lg",&boxlo[1],&boxhi[1]); - } else if (strstr(line,"zlo zhi")) { - sscanf(line,"%lg %lg",&boxlo[2],&boxhi[2]); - } else if (strstr(line,"xy xz yz")) { + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) { + rv = sscanf(line,"%lg %lg",&boxlo[0],&boxhi[0]); + if (rv != 2) + error->all(FLERR,"Could not parse 'xlo xhi' line in data file header"); + + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) { + rv = sscanf(line,"%lg %lg",&boxlo[1],&boxhi[1]); + if (rv != 2) + error->all(FLERR,"Could not parse 'ylo yhi' line in data file header"); + + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) { + rv = sscanf(line,"%lg %lg",&boxlo[2],&boxhi[2]); + if (rv != 2) + error->all(FLERR,"Could not parse 'zlo zhi' line in data file header"); + + } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+\\f+" + "\\s+xy\\s+xz\\s+yz\\s")) { triclinic = 1; - sscanf(line,"%lg %lg %lg",&xy,&xz,&yz); + rv = sscanf(line,"%lg %lg %lg",&xy,&xz,&yz); + if (rv != 3) + error->all(FLERR,"Could not parse 'xy xz yz' line in data file header"); } else break; } @@ -1638,7 +1692,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type) void ReadData::bodies(int firstpass) { - int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp; + int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody,tmp,rv; char *eof; int mapflag = 0; @@ -1666,7 +1720,9 @@ void ReadData::bodies(int firstpass) while (nchunk < nmax && nline <= CHUNK-MAXBODY) { eof = fgets(&buffer[m],MAXLINE,fp); if (eof == NULL) error->one(FLERR,"Unexpected end of data file"); - sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble); + rv = sscanf(&buffer[m],"%d %d %d",&tmp,&ninteger,&ndouble); + if (rv != 3) + error->one(FLERR,"Incorrect format in Bodies section of data file"); m += strlen(&buffer[m]); // read lines one at a time into buffer and count words From d730ef5b19dfe7b14327ddb9a0733f49c04baf4b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Jul 2019 11:31:45 -0400 Subject: [PATCH 45/49] fix typo --- src/reader_xyz.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 040eb9d460..19f0ff2135 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -182,7 +182,7 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields) ++nid; rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz); if (rv != 3) - error->one("Dump file is incorrectly formatted"); + error->one(FLERR,"Dump file is incorrectly formatted"); // XXX: we could insert an element2type translation here // XXX: for now we flag unrecognized types as type 0, From c7bccc5e7a21a53ffc595d1a30979f78f4a15cc4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 19 Jul 2019 09:40:19 -0600 Subject: [PATCH 46/49] Workaround for GCC internal compiler error --- src/KOKKOS/pair_snap_kokkos_impl.h | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index 645521a17b..e53332050a 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -332,7 +332,7 @@ KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPBeta,const typename Kokkos::TeamPolicy::member_type& team) const { // TODO: use RangePolicy instead, or thread over ncoeff? - const int ii = team.league_rank(); + int ii = team.league_rank(); const int i = d_ilist[ii + chunk_offset]; const int itype = type[i]; const int ielem = d_map[itype]; @@ -437,7 +437,7 @@ template KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPComputeNeigh,const typename Kokkos::TeamPolicy::member_type& team) const { - const int ii = team.league_rank(); + int ii = team.league_rank(); const int i = d_ilist[ii + chunk_offset]; SNAKokkos my_sna = snaKK; const double xtmp = x(i,0); @@ -505,7 +505,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeNeigh,const typen template KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPPreUi,const typename Kokkos::TeamPolicy::member_type& team) const { - const int ii = team.league_rank(); + int ii = team.league_rank(); SNAKokkos my_sna = snaKK; my_sna.pre_ui(team,ii); } @@ -516,7 +516,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeUi,const typename SNAKokkos my_sna = snaKK; // Extract the atom number - const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); if (ii >= inum) return; // Extract the neighbor number @@ -530,7 +530,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeUi,const typename template KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPComputeYi,const typename Kokkos::TeamPolicy::member_type& team) const { - const int ii = team.league_rank(); + int ii = team.league_rank(); SNAKokkos my_sna = snaKK; my_sna.compute_yi(team,ii,d_beta); } @@ -538,7 +538,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeYi,const typename template KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPComputeZi,const typename Kokkos::TeamPolicy::member_type& team) const { - const int ii = team.league_rank(); + int ii = team.league_rank(); SNAKokkos my_sna = snaKK; my_sna.compute_zi(team,ii); } @@ -546,7 +546,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeZi,const typename template KOKKOS_INLINE_FUNCTION void PairSNAPKokkos::operator() (TagPairSNAPComputeBi,const typename Kokkos::TeamPolicy::member_type& team) const { - const int ii = team.league_rank(); + int ii = team.league_rank(); SNAKokkos my_sna = snaKK; my_sna.compute_bi(team,ii); } @@ -557,7 +557,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeDuidrj,const type SNAKokkos my_sna = snaKK; // Extract the atom number - const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); if (ii >= inum) return; // Extract the neighbor number @@ -574,7 +574,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeDeidrj,const type SNAKokkos my_sna = snaKK; // Extract the atom number - const int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); + int ii = team.team_rank() + team.team_size() * (team.league_rank() % ((inum+team.team_size()-1)/team.team_size())); if (ii >= inum) return; // Extract the neighbor number @@ -595,7 +595,7 @@ void PairSNAPKokkos::operator() (TagPairSNAPComputeForce::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f); auto a_f = v_f.template access::value>(); - const int ii = team.league_rank(); + int ii = team.league_rank(); const int i = d_ilist[ii + chunk_offset]; SNAKokkos my_sna = snaKK; const int ninside = d_ninside(ii); From e72aef2a9621118f7662f53be37a226037669d30 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Jul 2019 12:01:16 -0400 Subject: [PATCH 47/49] more sscanf() return value checking --- src/procmap.cpp | 9 ++++++--- src/universe.cpp | 10 +++++----- src/variable.cpp | 4 ++-- 3 files changed, 13 insertions(+), 10 deletions(-) diff --git a/src/procmap.cpp b/src/procmap.cpp index 9d1ed83e73..8207b61f4c 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -301,7 +301,8 @@ void ProcMap::custom_grid(char *cfile, int nprocs, MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]); + int rv = sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]); + if (rv != 3) error->all(FLERR,"Processors custom grid file is inconsistent"); int flag = 0; if (procgrid[0]*procgrid[1]*procgrid[2] != nprocs) flag = 1; @@ -320,8 +321,10 @@ void ProcMap::custom_grid(char *cfile, int nprocs, for (int i = 0; i < nprocs; i++) { if (!fgets(line,MAXLINE,fp)) error->one(FLERR,"Unexpected end of custom file"); - sscanf(line,"%d %d %d %d", - &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]); + rv = sscanf(line,"%d %d %d %d", + &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]); + if (rv != 4) + error->one(FLERR,"Processors custom grid file is inconsistent"); } fclose(fp); } diff --git a/src/universe.cpp b/src/universe.cpp index f078590103..dba31f8b76 100644 --- a/src/universe.cpp +++ b/src/universe.cpp @@ -114,19 +114,19 @@ void Universe::reorder(char *style, char *arg) // read nprocs lines // uni2orig = inverse mapping - int me_orig,me_new; - sscanf(line,"%d %d",&me_orig,&me_new); + int me_orig,me_new,rv; + rv = sscanf(line,"%d %d",&me_orig,&me_new); if (me_orig < 0 || me_orig >= nprocs || - me_new < 0 || me_new >= nprocs) + me_new < 0 || me_new >= nprocs || rv != 2) error->one(FLERR,"Invalid entry in -reorder file"); uni2orig[me_new] = me_orig; for (int i = 1; i < nprocs; i++) { if (!fgets(line,MAXLINE,fp)) error->one(FLERR,"Unexpected end of -reorder file"); - sscanf(line,"%d %d",&me_orig,&me_new); + rv = sscanf(line,"%d %d",&me_orig,&me_new); if (me_orig < 0 || me_orig >= nprocs || - me_new < 0 || me_new >= nprocs) + me_new < 0 || me_new >= nprocs || rv != 2) error->one(FLERR,"Invalid entry in -reorder file"); uni2orig[me_new] = me_orig; } diff --git a/src/variable.cpp b/src/variable.cpp index ea7f3044d7..63a425bcf5 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -5162,8 +5162,8 @@ int VarReader::read_peratom() for (i = 0; i < nchunk; i++) { next = strchr(buf,'\n'); *next = '\0'; - sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value); - if (tag <= 0 || tag > map_tag_max) + int rv = sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value); + if (tag <= 0 || tag > map_tag_max || rv != 2) error->one(FLERR,"Invalid atom ID in variable file"); if ((m = atom->map(tag)) >= 0) vstore[m] = value; buf = next + 1; From 276e3b2df10e5f3ea160986f090651182b56aa5d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 19 Jul 2019 14:00:24 -0400 Subject: [PATCH 48/49] update fix tmd input similar to read_data --- src/fix_tmd.cpp | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp index 4cbb244bc0..10315a750d 100644 --- a/src/fix_tmd.cpp +++ b/src/fix_tmd.cpp @@ -30,6 +30,7 @@ #include "force.h" #include "memory.h" #include "error.h" +#include "utils.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -164,7 +165,7 @@ void FixTMD::init() dtv = update->dt; dtf = update->dt * force->ftm2v; - if (strstr(update->integrate_style,"respa")) + if (utils::strmatch(update->integrate_style,"^respa")) step_respa = ((Respa *) update->integrate)->step; } @@ -423,21 +424,27 @@ void FixTMD::readfile(char *file) *next = '\0'; if (firstline) { - if (strstr(bufptr,"xlo xhi")) { + if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi")) { double lo,hi; - sscanf(bufptr,"%lg %lg",&lo,&hi); + n = sscanf(bufptr,"%lg %lg",&lo,&hi); + if (n != 2) + error->all(FLERR,"Incorrect format in TMD target file"); xprd = hi - lo; bufptr = next + 1; continue; - } else if (strstr(bufptr,"ylo yhi")) { + } else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi")) { double lo,hi; - sscanf(bufptr,"%lg %lg",&lo,&hi); + n = sscanf(bufptr,"%lg %lg",&lo,&hi); + if (n != 2) + error->all(FLERR,"Incorrect format in TMD target file"); yprd = hi - lo; bufptr = next + 1; continue; - } else if (strstr(bufptr,"zlo zhi")) { + } else if (utils::strmatch(bufptr,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi")) { double lo,hi; - sscanf(bufptr,"%lg %lg",&lo,&hi); + n = sscanf(bufptr,"%lg %lg",&lo,&hi); + if (n != 2) + error->all(FLERR,"Incorrect format in TMD target file"); zprd = hi - lo; bufptr = next + 1; continue; @@ -455,14 +462,13 @@ void FixTMD::readfile(char *file) } if (imageflag) - n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d", - &itag,&x,&y,&z,&ix,&iy,&iz); + n = 7 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg %d %d %d", + &itag,&x,&y,&z,&ix,&iy,&iz); else - n = sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z); + n = 4 - sscanf(bufptr,TAGINT_FORMAT " %lg %lg %lg",&itag,&x,&y,&z); - if (n < 0) { - if (me == 0) error->warning(FLERR,"Ignoring empty or incorrectly" - " formatted line in target file"); + if (n != 0) { + error->all(FLERR,"Incorrectly formatted line in TMD target file"); bufptr = next + 1; continue; } From 502fbfb78a76b2e77b3ff32d7807deb29631ad64 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 19 Jul 2019 15:20:22 -0600 Subject: [PATCH 49/49] Fix memory issue --- src/KOKKOS/pair_snap_kokkos_impl.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h index e53332050a..95afcc5ec7 100644 --- a/src/KOKKOS/pair_snap_kokkos_impl.h +++ b/src/KOKKOS/pair_snap_kokkos_impl.h @@ -208,7 +208,7 @@ void PairSNAPKokkos::compute(int eflag_in, int vflag_in) d_ninside = Kokkos::View("PairSNAPKokkos:ninside",inum); } - int chunk_size = 2000; + int chunk_size = MIN(2000,inum); chunk_offset = 0; snaKK.grow_rij(chunk_size,max_neighs);